2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide

C28H37N3O2 — CID 40895557

IUPAC2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H37N3O2/c1-22(23-11-13-25(14-12-23)24-9-5-4-6-10-24)29-27(32)21-30-19-15-26(16-20-30)28(33)31-17-7-2-3-8-18-31/h4-6,9-14,22,26H,2-3,7-8,15-21H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyGKBIHLZTMFXTRN-QFIPXVFZSA-N
MW447.62 g/mol
LogP4.65
Rot. Bonds6

About 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 40895557) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
PubChem CID40895557
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H37N3O2/c1-22(23-11-13-25(14-12-23)24-9-5-4-6-10-24)29-27(32)21-30-19-15-26(16-20-30)28(33)31-17-7-2-3-8-18-31/h4-6,9-14,22,26H,2-3,7-8,15-21H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyGKBIHLZTMFXTRN-QFIPXVFZSA-N
XLogP4.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 41104934
2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 40642009
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86911679
2-(4-acetylpiperazin-1-yl)-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 40813283
1-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 18089114
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 55468968
2-(4-aminopiperidin-1-yl)-N-(1-phenylethyl)acetamide
CID 43556855
2-cyclopentylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 2573745
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
N-(2-chlorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-(4-phenylphenyl)ethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627238
[1-[(2R)-2-phenylpropyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883905
N-(2-methylpropyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 78788315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide (CID 40895557) is 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide is C[C@H](NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is GKBIHLZTMFXTRN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-22(23-11-13-25(14-12-23)24-9-5-4-6-10-24)29-27(32)21-30-19-15-26(16-20-30)28(33)31-17-7-2-3-8-18-31/h4-6,9-14,22,26H,2-3,7-8,15-21H2,1H3,(H,29,32)/t22-/m0/s1.
What are the key properties of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 447.62 g/mol, XLogP of 4.65, 6 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-[(1S)-1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 40895557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).