methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride

C20H23ClN4O3 — CID 19921247

IUPACmethyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride
SMILESCOC(=O)CCCNC(=O)c1ccc2c(c1)nc(-c1cccc(N)c1)n2C.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-24-17-9-8-14(20(26)22-10-4-7-18(25)27-2)12-16(17)23-19(24)13-5-3-6-15(21)11-13;/h3,5-6,8-9,11-12H,4,7,10,21H2,1-2H3,(H,22,26);1H
InChIKeyHXKOUQSILMMGLU-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride

methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride (PubChem CID 19921247) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride
PubChem CID19921247
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Namemethyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride
SMILESCOC(=O)CCCNC(=O)c1ccc2c(c1)nc(-c1cccc(N)c1)n2C.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-24-17-9-8-14(20(26)22-10-4-7-18(25)27-2)12-16(17)23-19(24)13-5-3-6-15(21)11-13;/h3,5-6,8-9,11-12H,4,7,10,21H2,1-2H3,(H,22,26);1H
InChIKeyHXKOUQSILMMGLU-UHFFFAOYSA-N
XLogP2.93
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride?
The IUPAC name of methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride (CID 19921247) is methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride is COC(=O)CCCNC(=O)c1ccc2c(c1)nc(-c1cccc(N)c1)n2C.Cl.
What is the InChIKey of methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride?
The InChIKey is HXKOUQSILMMGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c1-24-17-9-8-14(20(26)22-10-4-7-18(25)27-2)12-16(17)23-19(24)13-5-3-6-15(21)11-13;/h3,5-6,8-9,11-12H,4,7,10,21H2,1-2H3,(H,22,26);1H.
What are the key properties of methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride?
methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-aminophenyl)-1-methylbenzimidazole-5-carbonyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 19921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).