1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one

C65H120N10O5 — CID 161344752

IUPAC1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC(N(C)C(C)C)C1.C=CC(=O)N1CCCCC(NC(C)C)C1.C=CC(=O)N1CCCC[C@@H](N(C)C(C)(C)C)C1.C=CC(=O)N1CCCC[C@@H](NC(C)(C)C)C1.C=CC(=O)N1CCCC[C@H](NC(C)(C)C)C1
InChIInChI=1S/C14H26N2O.3C13H24N2O.C12H22N2O/c1-6-13(17)16-10-8-7-9-12(11-16)15(5)14(2,3)4;2*1-5-12(16)15-9-7-6-8-11(10-15)14-13(2,3)4;1-5-13(16)15-9-7-6-8-12(10-15)14(4)11(2)3;1-4-12(15)14-8-6-5-7-11(9-14)13-10(2)3/h6,12H,1,7-11H2,2-5H3;2*5,11,14H,1,6-10H2,2-4H3;5,11-12H,1,6-10H2,2-4H3;4,10-11,13H,1,5-9H2,2-3H3/t12-;2*11-;;/m110../s1
InChIKeyVNDKBUGWDVULFO-KOCNOSDGSA-N
MW1121.74 g/mol
LogP9.61
Rot. Bonds12

About 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one

1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one (PubChem CID 161344752) has the molecular formula C65H120N10O5 and a molecular weight of 1121.74 g/mol. Its IUPAC name is 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one
PubChem CID161344752
Molecular FormulaC65H120N10O5
Molecular Weight1121.74 g/mol
Exact Mass1120.94
IUPAC Name1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC(N(C)C(C)C)C1.C=CC(=O)N1CCCCC(NC(C)C)C1.C=CC(=O)N1CCCC[C@@H](N(C)C(C)(C)C)C1.C=CC(=O)N1CCCC[C@@H](NC(C)(C)C)C1.C=CC(=O)N1CCCC[C@H](NC(C)(C)C)C1
InChIInChI=1S/C14H26N2O.3C13H24N2O.C12H22N2O/c1-6-13(17)16-10-8-7-9-12(11-16)15(5)14(2,3)4;2*1-5-12(16)15-9-7-6-8-11(10-15)14-13(2,3)4;1-5-13(16)15-9-7-6-8-12(10-15)14(4)11(2)3;1-4-12(15)14-8-6-5-7-11(9-14)13-10(2)3/h6,12H,1,7-11H2,2-5H3;2*5,11,14H,1,6-10H2,2-4H3;5,11-12H,1,6-10H2,2-4H3;4,10-11,13H,1,5-9H2,2-3H3/t12-;2*11-;;/m110../s1
InChIKeyVNDKBUGWDVULFO-KOCNOSDGSA-N
XLogP9.61
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.74
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
CID 146367286
(3S)-3-(tert-butylamino)piperidine-1-carboxylic acid
CID 67020499
N-tert-butylcyclohexanamine;N,N-diethyl-2-methylpropan-2-amine;1-[3-(2,2-dimethylpropyl)azetidin-1-yl]prop-2-en-1-one;2,2-dimethylpropylcyclobutane;1-[4-(2,2-dimethylpropyl)piperidin-1-yl]prop-2-en-1-one;2,2,3-trimethylbutane
CID 160950635
1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706
(3R)-3-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67330926
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
(2S)-2-amino-1-[(3R)-3-[methyl(propan-2-yl)amino]piperidin-1-yl]propan-1-one
CID 66568007
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]ethanone
CID 66569291
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one
CID 135175923

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one (CID 161344752) is 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC(N(C)C(C)C)C1.C=CC(=O)N1CCCCC(NC(C)C)C1.C=CC(=O)N1CCCC[C@@H](N(C)C(C)(C)C)C1.C=CC(=O)N1CCCC[C@@H](NC(C)(C)C)C1.C=CC(=O)N1CCCC[C@H](NC(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one?
The InChIKey is VNDKBUGWDVULFO-KOCNOSDGSA-N. The full InChI is InChI=1S/C14H26N2O.3C13H24N2O.C12H22N2O/c1-6-13(17)16-10-8-7-9-12(11-16)15(5)14(2,3)4;2*1-5-12(16)15-9-7-6-8-11(10-15)14-13(2,3)4;1-5-13(16)15-9-7-6-8-12(10-15)14(4)11(2)3;1-4-12(15)14-8-6-5-7-11(9-14)13-10(2)3/h6,12H,1,7-11H2,2-5H3;2*5,11,14H,1,6-10H2,2-4H3;5,11-12H,1,6-10H2,2-4H3;4,10-11,13H,1,5-9H2,2-3H3/t12-;2*11-;;/m110../s1.
What are the key properties of 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one?
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one has a molecular weight of 1121.74 g/mol, XLogP of 9.61, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161344752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).