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

C16H22N4O — CID 119485259

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCC(CN)C3)nc12
InChIInChI=1S/C16H22N4O/c1-11-3-2-4-13-16(11)19-14(18-13)5-6-15(21)20-8-7-12(9-17)10-20/h2-4,12H,5-10,17H2,1H3,(H,18,19)
InChIKeyRWJDVKJBUQLUQE-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.61
Rot. Bonds4

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 119485259) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
PubChem CID119485259
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCC(CN)C3)nc12
InChIInChI=1S/C16H22N4O/c1-11-3-2-4-13-16(11)19-14(18-13)5-6-15(21)20-8-7-12(9-17)10-20/h2-4,12H,5-10,17H2,1H3,(H,18,19)
InChIKeyRWJDVKJBUQLUQE-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119632771
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
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
3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
CID 167840647
N-(2-amino-1-cyclohexylethyl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride
CID 119590593
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124611243
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
CID 120741498
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 62062665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one (CID 119485259) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one is Cc1cccc2[nH]c(CCC(=O)N3CCC(CN)C3)nc12.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is RWJDVKJBUQLUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-3-2-4-13-16(11)19-14(18-13)5-6-15(21)20-8-7-12(9-17)10-20/h2-4,12H,5-10,17H2,1H3,(H,18,19).
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
1-[3-(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 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 119485259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).