(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate

C18H18N4O3 — CID 54558121

IUPAC(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate
SMILES[H]/N=C(/Oc1ccc(C)c(C)c1)n1c(NC(=O)OC)nc2ccccc21
InChIInChI=1S/C18H18N4O3/c1-11-8-9-13(10-12(11)2)25-16(19)22-15-7-5-4-6-14(15)20-17(22)21-18(23)24-3/h4-10,19H,1-3H3,(H,20,21,23)/b19-16+
InChIKeyZOPJZEXJPRNPIF-KNTRCKAVSA-N
MW338.37 g/mol
LogP3.69
Rot. Bonds2

About (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate

(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate (PubChem CID 54558121) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate
PubChem CID54558121
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate
SMILES[H]/N=C(/Oc1ccc(C)c(C)c1)n1c(NC(=O)OC)nc2ccccc21
InChIInChI=1S/C18H18N4O3/c1-11-8-9-13(10-12(11)2)25-16(19)22-15-7-5-4-6-14(15)20-17(22)21-18(23)24-3/h4-10,19H,1-3H3,(H,20,21,23)/b19-16+
InChIKeyZOPJZEXJPRNPIF-KNTRCKAVSA-N
XLogP3.69
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate
CID 54161815
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
ethyl 2-[[2-(methoxycarbonylamino)benzimidazole-1-carbonyl]amino]acetate
CID 139224349
methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate
CID 70848441
methyl N-[5-methyl-1-(methylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948025
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-(1-methylbenzimidazol-2-yl)-1,2-oxazole-3-carboxamide
CID 19445012
N-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033048
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980141
tert-butyl N-[1-[2-(4-fluorophenyl)acetyl]benzimidazol-2-yl]carbamate
CID 141483095
[1-(methoxymethyl)benzimidazol-2-yl]carbamic acid
CID 156529117
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978406

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate?
The IUPAC name of (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate (CID 54558121) is (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate is [H]/N=C(/Oc1ccc(C)c(C)c1)n1c(NC(=O)OC)nc2ccccc21.
What is the InChIKey of (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate?
The InChIKey is ZOPJZEXJPRNPIF-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-8-9-13(10-12(11)2)25-16(19)22-15-7-5-4-6-14(15)20-17(22)21-18(23)24-3/h4-10,19H,1-3H3,(H,20,21,23)/b19-16+.
What are the key properties of (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate?
(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate has a molecular weight of 338.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate is sourced from PubChem (CID 54558121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).