3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one

C16H21N3O — CID 166227033

IUPAC3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCCC3C)nc12
InChIInChI=1S/C16H21N3O/c1-11-5-3-7-13-16(11)18-14(17-13)8-9-15(20)19-10-4-6-12(19)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,17,18)
InChIKeyADNNMBMLIIAKBG-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.81
Rot. Bonds3

About 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one

3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 166227033) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
PubChem CID166227033
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCCC3C)nc12
InChIInChI=1S/C16H21N3O/c1-11-5-3-7-13-16(11)18-14(17-13)8-9-15(20)19-10-4-6-12(19)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,17,18)
InChIKeyADNNMBMLIIAKBG-UHFFFAOYSA-N
XLogP2.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
CID 167840647
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119632771
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119485259
3-(4-methyl-1H-benzimidazol-2-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 126814222
(2S)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199283
(2R)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199282
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
CID 120741498
2-(2-methylphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 110728198
1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 167883500
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 120745551
1-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91794110

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one (CID 166227033) is 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one is Cc1cccc2[nH]c(CCC(=O)N3CCCC3C)nc12.
What is the InChIKey of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is ADNNMBMLIIAKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-5-3-7-13-16(11)18-14(17-13)8-9-15(20)19-10-4-6-12(19)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one?
3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 166227033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).