1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one

C17H27N3O — CID 43408353

IUPAC1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one
SMILESCC(Nc1ccc(N(C)C)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H27N3O/c1-14(17(21)20-12-6-4-5-7-13-20)18-15-8-10-16(11-9-15)19(2)3/h8-11,14,18H,4-7,12-13H2,1-3H3
InChIKeyFSKJPCRMNMESRD-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.96
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one

1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one (PubChem CID 43408353) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one
PubChem CID43408353
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one
SMILESCC(Nc1ccc(N(C)C)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H27N3O/c1-14(17(21)20-12-6-4-5-7-13-20)18-15-8-10-16(11-9-15)19(2)3/h8-11,14,18H,4-7,12-13H2,1-3H3
InChIKeyFSKJPCRMNMESRD-UHFFFAOYSA-N
XLogP2.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
2-(4-acetylanilino)-1-piperidin-1-ylpropan-1-one
CID 115571713
2-(4-methylsulfanylanilino)-1-piperidin-1-ylpropan-1-one
CID 43088919
2-(4-propan-2-yloxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43123154
2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-1-piperidin-1-ylpropan-1-one
CID 115643799
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
(2R)-2-(naphthalen-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 41328427
5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
CID 62316286
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
N,N,2-trimethyl-5-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]benzenesulfonamide
CID 41192764
2-[(1-methylpyrazol-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 79769934

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one (CID 43408353) is 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one is CC(Nc1ccc(N(C)C)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one?
The InChIKey is FSKJPCRMNMESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(17(21)20-12-6-4-5-7-13-20)18-15-8-10-16(11-9-15)19(2)3/h8-11,14,18H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one?
1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one is sourced from PubChem (CID 43408353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).