[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate

C19H19N3O7 — CID 10201033

IUPAC[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate
SMILESCOC(=O)Nc1nc2c(OC(=O)c3cc(OC)c(OC)c(OC)c3)cccc2[nH]1
InChIInChI=1S/C19H19N3O7/c1-25-13-8-10(9-14(26-2)16(13)27-3)17(23)29-12-7-5-6-11-15(12)21-18(20-11)22-19(24)28-4/h5-9H,1-4H3,(H2,20,21,22,24)
InChIKeyPLUNHTDVQFUWID-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.99
Rot. Bonds6

About [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate

[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate (PubChem CID 10201033) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate
PubChem CID10201033
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate
SMILESCOC(=O)Nc1nc2c(OC(=O)c3cc(OC)c(OC)c(OC)c3)cccc2[nH]1
InChIInChI=1S/C19H19N3O7/c1-25-13-8-10(9-14(26-2)16(13)27-3)17(23)29-12-7-5-6-11-15(12)21-18(20-11)22-19(24)28-4/h5-9H,1-4H3,(H2,20,21,22,24)
InChIKeyPLUNHTDVQFUWID-UHFFFAOYSA-N
XLogP2.99
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
methyl N-(4-ethyl-1H-benzimidazol-2-yl)carbamate
CID 69017528
4-methoxy-N-methyl-1H-benzimidazol-2-amine
CID 84618412
1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea
CID 170607439
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066
methyl N-(4-butyl-1H-benzimidazol-2-yl)carbamate
CID 23619181
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
[2-[(4-phenoxybenzoyl)amino]-1H-benzimidazol-4-yl] N-(1H-imidazol-2-yl)carbamate
CID 89120574
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate (CID 10201033) is [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate is COC(=O)Nc1nc2c(OC(=O)c3cc(OC)c(OC)c(OC)c3)cccc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is PLUNHTDVQFUWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-25-13-8-10(9-14(26-2)16(13)27-3)17(23)29-12-7-5-6-11-15(12)21-18(20-11)22-19(24)28-4/h5-9H,1-4H3,(H2,20,21,22,24).
What are the key properties of [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate?
[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 401.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10201033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).