3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one

C16H31N3O — CID 119859721

IUPAC3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C16H31N3O/c1-14(17)12-16(20)19-9-5-8-18(10-11-19)13-15-6-3-2-4-7-15/h14-15H,2-13,17H2,1H3
InChIKeyBRBQCUWOWTYEKV-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.84
Rot. Bonds4

About 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one

3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 119859721) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID119859721
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C16H31N3O/c1-14(17)12-16(20)19-9-5-8-18(10-11-19)13-15-6-3-2-4-7-15/h14-15H,2-13,17H2,1H3
InChIKeyBRBQCUWOWTYEKV-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119859713
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119844153
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119897543
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
3-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119715775
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502799
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119859689
2-[4-(3-aminobutanoyl)-1,4-diazepan-1-yl]-N-ethylacetamide
CID 120872775
5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 55157332
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 119859721) is 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one is CC(N)CC(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is BRBQCUWOWTYEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-14(17)12-16(20)19-9-5-8-18(10-11-19)13-15-6-3-2-4-7-15/h14-15H,2-13,17H2,1H3.
What are the key properties of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one?
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 119859721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).