(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

C22H21N3O — CID 40698808

IUPAC(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c([C@H]2CC(=O)N(c3ccccc3CC)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O/c1-3-13-24-20-12-8-6-10-18(20)23-22(24)17-14-21(26)25(15-17)19-11-7-5-9-16(19)4-2/h1,5-12,17H,4,13-15H2,2H3/t17-/m0/s1
InChIKeyCLSFTYPTMHAHKN-KRWDZBQOSA-N
MW343.43 g/mol
LogP3.75
Rot. Bonds4

About (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 40698808) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID40698808
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c([C@H]2CC(=O)N(c3ccccc3CC)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O/c1-3-13-24-20-12-8-6-10-18(20)23-22(24)17-14-21(26)25(15-17)19-11-7-5-9-16(19)4-2/h1,5-12,17H,4,13-15H2,2H3/t17-/m0/s1
InChIKeyCLSFTYPTMHAHKN-KRWDZBQOSA-N
XLogP3.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-(2-bromophenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080570
1-(2,3-dimethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4753961
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40692501
(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080640
1-(2-ethylphenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 90485860
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18888776
1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17027774
4-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 17003641
4-(1-ethylbenzimidazol-2-yl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 4293513
(4R)-1-(2-methoxyphenyl)-4-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40773736
(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40813705
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 16957201

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (CID 40698808) is (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is C#CCn1c([C@H]2CC(=O)N(c3ccccc3CC)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is CLSFTYPTMHAHKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O/c1-3-13-24-20-12-8-6-10-18(20)23-22(24)17-14-21(26)25(15-17)19-11-7-5-9-16(19)4-2/h1,5-12,17H,4,13-15H2,2H3/t17-/m0/s1.
What are the key properties of (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 343.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 40698808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).