methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate

C24H22N4O3 — CID 3568302

IUPACmethyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)cc1
InChIInChI=1S/C24H22N4O3/c1-28(2)19-11-8-15(9-12-19)22-26-20-13-10-18(14-21(20)27-22)25-23(29)16-4-6-17(7-5-16)24(30)31-3/h4-14H,1-3H3,(H,25,29)(H,26,27)
InChIKeyJYOMIOOWYUUSHQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.33
Rot. Bonds5

About methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate

methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate (PubChem CID 3568302) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
PubChem CID3568302
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Namemethyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)cc1
InChIInChI=1S/C24H22N4O3/c1-28(2)19-11-8-15(9-12-19)22-26-20-13-10-18(14-21(20)27-22)25-23(29)16-4-6-17(7-5-16)24(30)31-3/h4-14H,1-3H3,(H,25,29)(H,26,27)
InChIKeyJYOMIOOWYUUSHQ-UHFFFAOYSA-N
XLogP4.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide
CID 67686397
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
2-[4-(dimethylamino)phenyl]-N-(6-methoxy-3-pyridinyl)-3H-benzimidazole-5-carboxamide
CID 134373088
methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
CID 3153966
2-[4-(dimethylamino)phenyl]-N-[2-(3-methoxyanilino)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 67113265
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
N-(2-chloro-3H-benzimidazol-5-yl)-4-(dimethylamino)benzamide
CID 84582445
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate (CID 3568302) is methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
The InChIKey is JYOMIOOWYUUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-28(2)19-11-8-15(9-12-19)22-26-20-13-10-18(14-21(20)27-22)25-23(29)16-4-6-17(7-5-16)24(30)31-3/h4-14H,1-3H3,(H,25,29)(H,26,27).
What are the key properties of methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate?
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate has a molecular weight of 414.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate is sourced from PubChem (CID 3568302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).