2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide

C17H27N3O — CID 62838472

IUPAC2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CN1CCCNCC1)c1ccccc1
InChIInChI=1S/C17H27N3O/c1-2-7-16(15-8-4-3-5-9-15)19-17(21)14-20-12-6-10-18-11-13-20/h3-5,8-9,16,18H,2,6-7,10-14H2,1H3,(H,19,21)
InChIKeyFDHCMNRGRRYWPF-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.94
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide

2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide (PubChem CID 62838472) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide
PubChem CID62838472
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CN1CCCNCC1)c1ccccc1
InChIInChI=1S/C17H27N3O/c1-2-7-16(15-8-4-3-5-9-15)19-17(21)14-20-12-6-10-18-11-13-20/h3-5,8-9,16,18H,2,6-7,10-14H2,1H3,(H,19,21)
InChIKeyFDHCMNRGRRYWPF-UHFFFAOYSA-N
XLogP1.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 107862973
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 110891594
2-(4-aminopiperidin-1-yl)-N-(1-phenylbutyl)acetamide
CID 79322712
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
N-(4-fluorophenyl)-2-[4-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]piperazin-1-yl]acetamide
CID 8719392
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86911679
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
N-(1-phenylbutyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 17470308
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346721
2-(1,4-diazepan-1-yl)-N-(1-thiophen-2-ylpropyl)acetamide
CID 62832743
1-[2-oxo-2-(1-phenylbutylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 119904107

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide (CID 62838472) is 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CN1CCCNCC1)c1ccccc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide?
The InChIKey is FDHCMNRGRRYWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-7-16(15-8-4-3-5-9-15)19-17(21)14-20-12-6-10-18-11-13-20/h3-5,8-9,16,18H,2,6-7,10-14H2,1H3,(H,19,21).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide has a molecular weight of 289.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 62838472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).