(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

C22H21N3O3 — CID 7080640

IUPAC(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c([C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O3/c1-4-11-24-18-8-6-5-7-17(18)23-22(24)15-12-21(26)25(14-15)19-13-16(27-2)9-10-20(19)28-3/h1,5-10,13,15H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyMNTAQNZNNOHQQP-OAHLLOKOSA-N
MW375.43 g/mol
LogP3.21
Rot. Bonds5

About (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 7080640) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID7080640
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c([C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O3/c1-4-11-24-18-8-6-5-7-17(18)23-22(24)15-12-21(26)25(14-15)19-13-16(27-2)9-10-20(19)28-3/h1,5-10,13,15H,11-12,14H2,2-3H3/t15-/m1/s1
InChIKeyMNTAQNZNNOHQQP-OAHLLOKOSA-N
XLogP3.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17003802
1-(2,5-dimethoxyphenyl)-4-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754285
1-(2,5-dimethoxyphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754280
1-(2,5-dimethoxyphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17003806
4-(1-decylbenzimidazol-2-yl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 17003811
1-(2,5-dimethoxyphenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754289
(4R)-1-(2,5-dimethoxyphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814702
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 17003905
1-(2,5-dimethoxyphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003907
(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698808
1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003877
1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003856

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (CID 7080640) is (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is C#CCn1c([C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21.
What is the InChIKey of (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is MNTAQNZNNOHQQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-4-11-24-18-8-6-5-7-17(18)23-22(24)15-12-21(26)25(14-15)19-13-16(27-2)9-10-20(19)28-3/h1,5-10,13,15H,11-12,14H2,2-3H3/t15-/m1/s1.
What are the key properties of (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 375.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 7080640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).