2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

C19H29N3O — CID 131913098

IUPAC2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
SMILESO=C(CN1CCCCCC1)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H29N3O/c23-19(16-21-11-6-1-2-7-12-21)20-18-10-13-22(15-18)14-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,20,23)/t18-/m0/s1
InChIKeyUPQKVVXIRUXRAZ-SFHVURJKSA-N
MW315.46 g/mol
LogP2.25
Rot. Bonds5

About 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide (PubChem CID 131913098) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
PubChem CID131913098
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
SMILESO=C(CN1CCCCCC1)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H29N3O/c23-19(16-21-11-6-1-2-7-12-21)20-18-10-13-22(15-18)14-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,20,23)/t18-/m0/s1
InChIKeyUPQKVVXIRUXRAZ-SFHVURJKSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-(1-benzylpyrrolidin-3-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781183
[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694516
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
N-(1-benzylpiperidin-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 45281619
N-(1-benzylpiperidin-4-yl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8542398
2-(azetidin-3-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 64618361
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide (CID 131913098) is 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide is O=C(CN1CCCCCC1)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
The InChIKey is UPQKVVXIRUXRAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N3O/c23-19(16-21-11-6-1-2-7-12-21)20-18-10-13-22(15-18)14-17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,20,23)/t18-/m0/s1.
What are the key properties of 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide has a molecular weight of 315.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 131913098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).