1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one

C16H22N4O — CID 119632771

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCCC3CN)nc12
InChIInChI=1S/C16H22N4O/c1-11-4-2-6-13-16(11)19-14(18-13)7-8-15(21)20-9-3-5-12(20)10-17/h2,4,6,12H,3,5,7-10,17H2,1H3,(H,18,19)
InChIKeyKDBJKMMDZUIHIB-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.75
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 119632771) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
PubChem CID119632771
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCCC3CN)nc12
InChIInChI=1S/C16H22N4O/c1-11-4-2-6-13-16(11)19-14(18-13)7-8-15(21)20-9-3-5-12(20)10-17/h2,4,6,12H,3,5,7-10,17H2,1H3,(H,18,19)
InChIKeyKDBJKMMDZUIHIB-UHFFFAOYSA-N
XLogP1.75
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 166227033
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
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-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
CID 167840647
3-(4-methyl-1H-benzimidazol-2-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 126814222
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 120745551
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
(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
N-(2-amino-1-cyclohexylethyl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride
CID 119590593
2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 119631641
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
CID 120741498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one (CID 119632771) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one is Cc1cccc2[nH]c(CCC(=O)N3CCCC3CN)nc12.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is KDBJKMMDZUIHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-4-2-6-13-16(11)19-14(18-13)7-8-15(21)20-9-3-5-12(20)10-17/h2,4,6,12H,3,5,7-10,17H2,1H3,(H,18,19).
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 286.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 119632771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).