2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone

C14H27N3O — CID 119859709

IUPAC2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESNCC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C14H27N3O/c15-11-14(18)17-8-4-7-16(9-10-17)12-13-5-2-1-3-6-13/h13H,1-12,15H2
InChIKeyORWUPAGFDBNAAI-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.06
Rot. Bonds3

About 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone

2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 119859709) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID119859709
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESNCC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C14H27N3O/c15-11-14(18)17-8-4-7-16(9-10-17)12-13-5-2-1-3-6-13/h13H,1-12,15H2
InChIKeyORWUPAGFDBNAAI-UHFFFAOYSA-N
XLogP1.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
(1-aminocyclopropyl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 119843097
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55955082
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62824701
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119859713
2-amino-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;N,N-dimethylformamide;methane
CID 142427585
3-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 55956609
4-amino-1-[4-(cyclopropylmethyl)piperazin-1-yl]butan-1-one
CID 60946858
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119946751

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone (CID 119859709) is 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone is NCC(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ORWUPAGFDBNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c15-11-14(18)17-8-4-7-16(9-10-17)12-13-5-2-1-3-6-13/h13H,1-12,15H2.
What are the key properties of 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone?
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 253.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 119859709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).