N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide

C18H22ClN3O — CID 8975591

IUPACN-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
SMILESCn1cccc1[C@@H]1CCCN1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O/c1-21-9-3-7-16(21)17-8-4-10-22(17)13-18(23)20-12-14-5-2-6-15(19)11-14/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyXKLLMPIHAXWMMW-KRWDZBQOSA-N
MW331.85 g/mol
LogP3.13
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide

N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide (PubChem CID 8975591) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
PubChem CID8975591
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
SMILESCn1cccc1[C@@H]1CCCN1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O/c1-21-9-3-7-16(21)17-8-4-10-22(17)13-18(23)20-12-14-5-2-6-15(19)11-14/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyXKLLMPIHAXWMMW-KRWDZBQOSA-N
XLogP3.13
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8973689
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 138029793
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 124818050
N-[2-(2-fluorophenyl)ethyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8976486
N-(3-cyanophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8972880
2-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 60503183
N-(2-ethylphenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8976124
N-(2-bromophenyl)-2-[[2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8976052
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
1-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]-N-methylpiperidine-2-carboxamide
CID 91833046
N-[(3-chlorophenyl)methyl]-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 91833492

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide (CID 8975591) is N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide is Cn1cccc1[C@@H]1CCCN1CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is XKLLMPIHAXWMMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-21-9-3-7-16(21)17-8-4-10-22(17)13-18(23)20-12-14-5-2-6-15(19)11-14/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 331.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 8975591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).