1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C21H21N3O2 — CID 171137248

IUPAC1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)N2CCC(n3cnc4ccccc43)C2)c1
InChIInChI=1S/C21H21N3O2/c1-26-18-6-4-5-16(13-18)9-10-21(25)23-12-11-17(14-23)24-15-22-19-7-2-3-8-20(19)24/h2-10,13,15,17H,11-12,14H2,1H3
InChIKeyKDALDXGOUPCSRP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.53
Rot. Bonds4

About 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 171137248) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID171137248
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)N2CCC(n3cnc4ccccc43)C2)c1
InChIInChI=1S/C21H21N3O2/c1-26-18-6-4-5-16(13-18)9-10-21(25)23-12-11-17(14-23)24-15-22-19-7-2-3-8-20(19)24/h2-10,13,15,17H,11-12,14H2,1H3
InChIKeyKDALDXGOUPCSRP-UHFFFAOYSA-N
XLogP3.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 121193826
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
4-(benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 22047977
[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 121193758
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
4-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-N-tert-butyl-4-oxobutanamide
CID 121193865
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 76952541
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 171137248) is 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)N2CCC(n3cnc4ccccc43)C2)c1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KDALDXGOUPCSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-18-6-4-5-16(13-18)9-10-21(25)23-12-11-17(14-23)24-15-22-19-7-2-3-8-20(19)24/h2-10,13,15,17H,11-12,14H2,1H3.
What are the key properties of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 171137248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).