(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide

C20H23ClN4O — CID 124879790

IUPAC(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide
SMILESCc1nccn1CCNC(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O/c1-16-22-8-12-25(16)13-9-23-20(26)14-18(15-24-10-2-3-11-24)17-4-6-19(21)7-5-17/h2-8,10-12,18H,9,13-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyWDNQAHGTPNRHEK-GOSISDBHSA-N
MW370.88 g/mol
LogP3.64
Rot. Bonds8

About (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide

(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide (PubChem CID 124879790) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide
PubChem CID124879790
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide
SMILESCc1nccn1CCNC(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O/c1-16-22-8-12-25(16)13-9-23-20(26)14-18(15-24-10-2-3-11-24)17-4-6-19(21)7-5-17/h2-8,10-12,18H,9,13-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyWDNQAHGTPNRHEK-GOSISDBHSA-N
XLogP3.64
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-4-pyrrol-1-ylbutanamide
CID 97266337
(3S)-3-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-4-pyrrol-1-ylbutanamide
CID 124880062
3-(4-chlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrrol-1-ylbutanamide
CID 110205332
(3R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-pyrrol-1-ylbutanamide
CID 97266725
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 97266249
(3S)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431340
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 97264660
3-(furan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]-3-phenylpropanamide
CID 91768167
(3S)-3-(4-chlorophenyl)-N-(6-methoxy-3-pyridinyl)-4-pyrrol-1-ylbutanamide
CID 97266547
(3R)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)-4-pyrrol-1-ylbutan-1-one
CID 124878800
5-[3-(2-methylimidazol-1-yl)propylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 91953270
(3R)-3-(4-chlorophenyl)-N-(2-imidazol-1-ylethyl)-3-pyrrol-1-ylpropanamide
CID 124873986

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide (CID 124879790) is (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide is Cc1nccn1CCNC(=O)C[C@H](Cn1cccc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide?
The InChIKey is WDNQAHGTPNRHEK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-16-22-8-12-25(16)13-9-23-20(26)14-18(15-24-10-2-3-11-24)17-4-6-19(21)7-5-17/h2-8,10-12,18H,9,13-15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide?
(3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide has a molecular weight of 370.88 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 124879790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).