2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate

C25H30N4O3 — CID 20659870

IUPAC2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
SMILESCc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C25H30N4O3/c1-18-26-22-11-10-21(24(30)28-12-4-5-13-28)16-23(22)29(18)17-19-6-8-20(9-7-19)25(31)32-15-14-27(2)3/h6-11,16H,4-5,12-15,17H2,1-3H3
InChIKeyBONNUJDHQMSEKI-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.35
Rot. Bonds7

About 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate

2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 20659870) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID20659870
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
SMILESCc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C25H30N4O3/c1-18-26-22-11-10-21(24(30)28-12-4-5-13-28)16-23(22)29(18)17-19-6-8-20(9-7-19)25(31)32-15-14-27(2)3/h6-11,16H,4-5,12-15,17H2,1-3H3
InChIKeyBONNUJDHQMSEKI-UHFFFAOYSA-N
XLogP3.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91545449
3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide
CID 70181293
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
[3-[(4-fluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 155598874
[3-[(4-bromophenyl)methyl]-2-naphthalen-1-ylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 164941908
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
3-[3-(dimethylamino)propyl]-2-methylbenzimidazole-5-carboxylic acid
CID 82790905
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
[3-[(2-chlorophenyl)methyl]-2-propylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 18315440

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate (CID 20659870) is 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate is Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is BONNUJDHQMSEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-26-22-11-10-21(24(30)28-12-4-5-13-28)16-23(22)29(18)17-19-6-8-20(9-7-19)25(31)32-15-14-27(2)3/h6-11,16H,4-5,12-15,17H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 434.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 20659870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).