methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride

C20H24Cl2N4O3 — CID 19921539

IUPACmethyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(-c1ccc(CN)cc1)n2C.Cl.Cl
InChIInChI=1S/C20H22N4O3.2ClH/c1-24-17-8-7-15(20(26)22-10-9-18(25)27-2)11-16(17)23-19(24)14-5-3-13(12-21)4-6-14;;/h3-8,11H,9-10,12,21H2,1-2H3,(H,22,26);2*1H
InChIKeyROXJVDRLAOXPOV-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.84
Rot. Bonds6

About methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride

methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride (PubChem CID 19921539) has the molecular formula C20H24Cl2N4O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
PubChem CID19921539
Molecular FormulaC20H24Cl2N4O3
Molecular Weight439.34 g/mol
Exact Mass438.12
IUPAC Namemethyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(-c1ccc(CN)cc1)n2C.Cl.Cl
InChIInChI=1S/C20H22N4O3.2ClH/c1-24-17-8-7-15(20(26)22-10-9-18(25)27-2)11-16(17)23-19(24)14-5-3-13(12-21)4-6-14;;/h3-8,11H,9-10,12,21H2,1-2H3,(H,22,26);2*1H
InChIKeyROXJVDRLAOXPOV-UHFFFAOYSA-N
XLogP2.84
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
methyl 3-[[2-(1-amino-2,3-dihydro-1H-inden-5-yl)-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921419
methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride
CID 19921247
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131
methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921386
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
methyl 3-[[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazole-5-carbonyl]amino]propanoate
CID 135516560
methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
CID 67845741
3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
N-[2-(3-methoxyphenyl)ethyl]-1,3-dimethyl-2-oxoquinoxaline-6-carboxamide
CID 53003089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride (CID 19921539) is methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride is COC(=O)CCNC(=O)c1ccc2c(c1)nc(-c1ccc(CN)cc1)n2C.Cl.Cl.
What is the InChIKey of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride?
The InChIKey is ROXJVDRLAOXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.2ClH/c1-24-17-8-7-15(20(26)22-10-9-18(25)27-2)11-16(17)23-19(24)14-5-3-13(12-21)4-6-14;;/h3-8,11H,9-10,12,21H2,1-2H3,(H,22,26);2*1H.
What are the key properties of methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride?
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride has a molecular weight of 439.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride is sourced from PubChem (CID 19921539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).