1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride

C49H64ClN9O2 — CID 159649175

IUPAC1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CN)cccc21.CCc1cccc2c1nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C.Cl
InChIInChI=1S/C25H32N4O.C24H31N5O.ClH/c1-6-19-10-9-13-22-24(19)26-23(27(22)15-14-17(2)3)16-28-20-11-7-8-12-21(20)29(18(4)5)25(28)30;1-16(2)12-13-27-21-11-7-8-18(14-25)23(21)26-22(27)15-28-19-9-5-6-10-20(19)29(17(3)4)24(28)30;/h7-13,17-18H,6,14-16H2,1-5H3;5-11,16-17H,12-15,25H2,1-4H3;1H
InChIKeyIVBOYQKAXGXXSO-UHFFFAOYSA-N
MW846.57 g/mol
LogP10.10
Rot. Bonds14

About 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride

1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride (PubChem CID 159649175) has the molecular formula C49H64ClN9O2 and a molecular weight of 846.57 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride
PubChem CID159649175
Molecular FormulaC49H64ClN9O2
Molecular Weight846.57 g/mol
Exact Mass845.49
IUPAC Name1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CN)cccc21.CCc1cccc2c1nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C.Cl
InChIInChI=1S/C25H32N4O.C24H31N5O.ClH/c1-6-19-10-9-13-22-24(19)26-23(27(22)15-14-17(2)3)16-28-20-11-7-8-12-21(20)29(18(4)5)25(28)30;1-16(2)12-13-27-21-11-7-8-18(14-25)23(21)26-22(27)15-28-19-9-5-6-10-20(19)29(17(3)4)24(28)30;/h7-13,17-18H,6,14-16H2,1-5H3;5-11,16-17H,12-15,25H2,1-4H3;1H
InChIKeyIVBOYQKAXGXXSO-UHFFFAOYSA-N
XLogP10.10
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.57
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 67530622
1-[3-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-(p-tolyl)urea
CID 44455344
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine
CID 1253120
N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide
CID 11328821
1-[5-aminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 11675820
1-[5-methylaminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 20813971
1-isopropyl-3-[1-(3-methyl-butyl)-5-vinyl-1H-benzoimidazol-2-ylmethyl]-1,3-dihydro-benzoimidazol-2-one
CID 20813973
1-[4-(2-amino-ethyl)-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 20813975
1-[4-aminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 20813977
1-[[5-(2-Aminopropan-2-yl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
CID 20813983
1-[5-Cyclopropylaminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-3-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 20814000
1-[[5-Ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
CID 20814005

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride (CID 159649175) is 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CN)cccc21.CCc1cccc2c1nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C.Cl.
What is the InChIKey of 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride?
The InChIKey is IVBOYQKAXGXXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.C24H31N5O.ClH/c1-6-19-10-9-13-22-24(19)26-23(27(22)15-14-17(2)3)16-28-20-11-7-8-12-21(20)29(18(4)5)25(28)30;1-16(2)12-13-27-21-11-7-8-18(14-25)23(21)26-22(27)15-28-19-9-5-6-10-20(19)29(17(3)4)24(28)30;/h7-13,17-18H,6,14-16H2,1-5H3;5-11,16-17H,12-15,25H2,1-4H3;1H.
What are the key properties of 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride?
1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride has a molecular weight of 846.57 g/mol, XLogP of 10.10, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;1-[[4-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 159649175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).