3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide

C30H41N5O6 — CID 70181293

IUPAC3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide
SMILESCCOc1nc2ccc(C(=O)O)cc2n1Cc1ccc(C(=O)OCCN(CC)CC)cc1.NC(=O)N1CCCCC1
InChIInChI=1S/C24H29N3O5.C6H12N2O/c1-4-26(5-2)13-14-32-23(30)18-9-7-17(8-10-18)16-27-21-15-19(22(28)29)11-12-20(21)25-24(27)31-6-3;7-6(9)8-4-2-1-3-5-8/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,28,29);1-5H2,(H2,7,9)
InChIKeyMRDZAZIDLJYUQI-UHFFFAOYSA-N
MW567.69 g/mol
LogP4.23
Rot. Bonds11

About 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide

3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide (PubChem CID 70181293) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide
PubChem CID70181293
Molecular FormulaC30H41N5O6
Molecular Weight567.69 g/mol
Exact Mass567.31
IUPAC Name3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide
SMILESCCOc1nc2ccc(C(=O)O)cc2n1Cc1ccc(C(=O)OCCN(CC)CC)cc1.NC(=O)N1CCCCC1
InChIInChI=1S/C24H29N3O5.C6H12N2O/c1-4-26(5-2)13-14-32-23(30)18-9-7-17(8-10-18)16-27-21-15-19(22(28)29)11-12-20(21)25-24(27)31-6-3;7-6(9)8-4-2-1-3-5-8/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,28,29);1-5H2,(H2,7,9)
InChIKeyMRDZAZIDLJYUQI-UHFFFAOYSA-N
XLogP4.23
TPSA140.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
CID 20659870
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
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 166114035
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
2-(diethylamino)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 168519961

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide?
The IUPAC name of 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide (CID 70181293) is 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide.
What is the SMILES notation for 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide?
The canonical SMILES for 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide is CCOc1nc2ccc(C(=O)O)cc2n1Cc1ccc(C(=O)OCCN(CC)CC)cc1.NC(=O)N1CCCCC1.
What is the InChIKey of 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide?
The InChIKey is MRDZAZIDLJYUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5.C6H12N2O/c1-4-26(5-2)13-14-32-23(30)18-9-7-17(8-10-18)16-27-21-15-19(22(28)29)11-12-20(21)25-24(27)31-6-3;7-6(9)8-4-2-1-3-5-8/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,28,29);1-5H2,(H2,7,9).
What are the key properties of 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide?
3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]methyl]-2-ethoxybenzimidazole-5-carboxylic acid;piperidine-1-carboxamide is sourced from PubChem (CID 70181293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).