(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C18H21ClN4O2 — CID 125177887

IUPAC(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@H](C(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)CC1=O
InChIInChI=1S/C18H21ClN4O2/c1-2-8-23-11-12(9-17(23)24)18(25)20-7-3-4-16-21-14-6-5-13(19)10-15(14)22-16/h2,5-6,10,12H,1,3-4,7-9,11H2,(H,20,25)(H,21,22)/t12-/m1/s1
InChIKeyWILKQVMCJQDEAY-GFCCVEGCSA-N
MW360.85 g/mol
LogP2.30
Rot. Bonds7

About (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 125177887) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID125177887
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@H](C(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)CC1=O
InChIInChI=1S/C18H21ClN4O2/c1-2-8-23-11-12(9-17(23)24)18(25)20-7-3-4-16-21-14-6-5-13(19)10-15(14)22-16/h2,5-6,10,12H,1,3-4,7-9,11H2,(H,20,25)(H,21,22)/t12-/m1/s1
InChIKeyWILKQVMCJQDEAY-GFCCVEGCSA-N
XLogP2.30
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97191799
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 131945376
(3S)-1-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97125067
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]azetidine-2-carboxamide;dihydrochloride
CID 154909809
N-[3-(1H-benzimidazol-2-yl)propyl]-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 134009710
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 77094237
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245
1-(2-amino-2-oxoethyl)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 70768987
(3R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207756
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-pyridin-3-ylacetamide
CID 91786223
N-[3-(1H-benzimidazol-2-yl)propyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155508277
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 95131890

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 125177887) is (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1C[C@H](C(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)CC1=O.
What is the InChIKey of (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is WILKQVMCJQDEAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-2-8-23-11-12(9-17(23)24)18(25)20-7-3-4-16-21-14-6-5-13(19)10-15(14)22-16/h2,5-6,10,12H,1,3-4,7-9,11H2,(H,20,25)(H,21,22)/t12-/m1/s1.
What are the key properties of (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
(3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 125177887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).