N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide

C21H25N3O4 — CID 4564435

IUPACN-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCOc1ccc(C)cc1-n1c(C)nc2cc(C(=O)NCC(OC)OC)ccc21
InChIInChI=1S/C21H25N3O4/c1-13-6-9-19(26-3)18(10-13)24-14(2)23-16-11-15(7-8-17(16)24)21(25)22-12-20(27-4)28-5/h6-11,20H,12H2,1-5H3,(H,22,25)
InChIKeyTWWNTLQHVCXWSU-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.00
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide

N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 4564435) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID4564435
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCOc1ccc(C)cc1-n1c(C)nc2cc(C(=O)NCC(OC)OC)ccc21
InChIInChI=1S/C21H25N3O4/c1-13-6-9-19(26-3)18(10-13)24-14(2)23-16-11-15(7-8-17(16)24)21(25)22-12-20(27-4)28-5/h6-11,20H,12H2,1-5H3,(H,22,25)
InChIKeyTWWNTLQHVCXWSU-UHFFFAOYSA-N
XLogP3.00
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)benzimidazole-5-carboxamide
CID 3293921
N-(2,2-dimethoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 79726174
2-methyl-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 46653202
N-(2,2-dimethoxyethyl)-1-(4-methoxyphenyl)benzimidazole-5-carboxamide
CID 4087961
N-(2-methoxyethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
CID 3574227
N-heptyl-2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
CID 5059602
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 94809037
N-[(2R)-2-(ethylamino)propyl]-2-methyl-1-phenylbenzimidazole-5-carboxamide;dihydrochloride
CID 120652968
2-methyl-N-(2-morpholin-4-ylpropyl)-1-phenylbenzimidazole-5-carboxamide
CID 46981643
2-ethyl-1-(2-methoxy-5-methylphenyl)benzimidazol-5-amine
CID 62506691
1-(3-fluorophenyl)-N-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxamide
CID 3244293
1-(3,4-difluorophenyl)-N-(2,2-dimethoxyethyl)benzimidazole-5-carboxamide
CID 3448788

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide (CID 4564435) is N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide is COc1ccc(C)cc1-n1c(C)nc2cc(C(=O)NCC(OC)OC)ccc21.
What is the InChIKey of N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is TWWNTLQHVCXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-6-9-19(26-3)18(10-13)24-14(2)23-16-11-15(7-8-17(16)24)21(25)22-12-20(27-4)28-5/h6-11,20H,12H2,1-5H3,(H,22,25).
What are the key properties of N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide?
N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-1-(2-methoxy-5-methylphenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 4564435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).