2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide

C24H37N3O2 — CID 86911679

IUPAC2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C24H37N3O2/c1-2-10-22(20-11-6-5-7-12-20)25-23(28)19-26-17-13-21(14-18-26)24(29)27-15-8-3-4-9-16-27/h5-7,11-12,21-22H,2-4,8-10,13-19H2,1H3,(H,25,28)
InChIKeyIRMFDQGMLGXWSZ-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide (PubChem CID 86911679) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
PubChem CID86911679
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C24H37N3O2/c1-2-10-22(20-11-6-5-7-12-20)25-23(28)19-26-17-13-21(14-18-26)24(29)27-15-8-3-4-9-16-27/h5-7,11-12,21-22H,2-4,8-10,13-19H2,1H3,(H,25,28)
InChIKeyIRMFDQGMLGXWSZ-UHFFFAOYSA-N
XLogP3.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-oxo-2-(1-phenylbutylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 119904107
2-(4-aminopiperidin-1-yl)-N-(1-phenylbutyl)acetamide
CID 79322712
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 110891594
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 40895557
2-(1,4-diazepan-1-yl)-N-(1-phenylbutyl)acetamide
CID 62838472
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346721
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-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 41104934
2-(azepan-1-yl)-N-[(1R)-3-(dimethylamino)-1-phenylpropyl]acetamide
CID 125160556
2-(2,6-dimethylmorpholin-4-yl)-N-(1-phenylbutyl)acetamide
CID 86908311
N-(1-phenylbutyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 17470308
N-heptan-2-yl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058350

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide (CID 86911679) is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide?
The InChIKey is IRMFDQGMLGXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-2-10-22(20-11-6-5-7-12-20)25-23(28)19-26-17-13-21(14-18-26)24(29)27-15-8-3-4-9-16-27/h5-7,11-12,21-22H,2-4,8-10,13-19H2,1H3,(H,25,28).
What are the key properties of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide?
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide has a molecular weight of 399.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 86911679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).