1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C15H31N3O — CID 43252018

IUPAC1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(CN)CN1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O/c1-13(11-16)12-17-6-5-7-18(9-8-17)14(19)10-15(2,3)4/h13H,5-12,16H2,1-4H3
InChIKeyVBRKEVSEHQNMSI-UHFFFAOYSA-N
MW269.43 g/mol
LogP1.55
Rot. Bonds4

About 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 43252018) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID43252018
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(CN)CN1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O/c1-13(11-16)12-17-6-5-7-18(9-8-17)14(19)10-15(2,3)4/h13H,5-12,16H2,1-4H3
InChIKeyVBRKEVSEHQNMSI-UHFFFAOYSA-N
XLogP1.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43251955
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 43252003
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 43252011
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
CID 107174533
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 43252018) is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CC(CN)CN1CCCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is VBRKEVSEHQNMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-13(11-16)12-17-6-5-7-18(9-8-17)14(19)10-15(2,3)4/h13H,5-12,16H2,1-4H3.
What are the key properties of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 269.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 43252018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).