N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide

C63H66N8O6 — CID 158016831

IUPACN-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide
SMILESCCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc2nc[nH]c2c1)C(C)(C)C.CCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1)C(C)(C)C
InChIInChI=1S/C41H40N4O3.C22H26N4O3/c1-6-33-34(23-16-24-37(33)48-5)38(46)43-45(40(2,3)4)39(47)29-25-26-35-36(27-29)44(28-42-35)41(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32;1-6-15-16(8-7-9-19(15)29-5)20(27)25-26(22(2,3)4)21(28)14-10-11-17-18(12-14)24-13-23-17/h7-28H,6H2,1-5H3,(H,43,46);7-13H,6H2,1-5H3,(H,23,24)(H,25,27)
InChIKeyFFOPTXMUZLZSCM-UHFFFAOYSA-N
MW1031.27 g/mol
LogP11.75
Rot. Bonds12

About N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide

N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide (PubChem CID 158016831) has the molecular formula C63H66N8O6 and a molecular weight of 1031.27 g/mol. Its IUPAC name is N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide
PubChem CID158016831
Molecular FormulaC63H66N8O6
Molecular Weight1031.27 g/mol
Exact Mass1030.51
IUPAC NameN-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide
SMILESCCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc2nc[nH]c2c1)C(C)(C)C.CCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1)C(C)(C)C
InChIInChI=1S/C41H40N4O3.C22H26N4O3/c1-6-33-34(23-16-24-37(33)48-5)38(46)43-45(40(2,3)4)39(47)29-25-26-35-36(27-29)44(28-42-35)41(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32;1-6-15-16(8-7-9-19(15)29-5)20(27)25-26(22(2,3)4)21(28)14-10-11-17-18(12-14)24-13-23-17/h7-28H,6H2,1-5H3,(H,43,46);7-13H,6H2,1-5H3,(H,23,24)(H,25,27)
InChIKeyFFOPTXMUZLZSCM-UHFFFAOYSA-N
XLogP11.75
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.27
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910494
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910495
N-[(2-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70686409
N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910581
N-[(3-fluorophenyl)methyl]-3-[[3-(2-methoxyphenyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 49866076
N-[(3-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70690562
N'-(3-Methoxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 9557794
N-[2-(2-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16386397
[(4aR)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 67987931
[(4aR)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 68318543
[(4aS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 91663471
[(4aS)-10-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 91663473

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide?
The IUPAC name of N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide (CID 158016831) is N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide?
The canonical SMILES for N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide is CCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc2nc[nH]c2c1)C(C)(C)C.CCc1c(OC)cccc1C(=O)NN(C(=O)c1ccc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide?
The InChIKey is FFOPTXMUZLZSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O3.C22H26N4O3/c1-6-33-34(23-16-24-37(33)48-5)38(46)43-45(40(2,3)4)39(47)29-25-26-35-36(27-29)44(28-42-35)41(30-17-10-7-11-18-30,31-19-12-8-13-20-31)32-21-14-9-15-22-32;1-6-15-16(8-7-9-19(15)29-5)20(27)25-26(22(2,3)4)21(28)14-10-11-17-18(12-14)24-13-23-17/h7-28H,6H2,1-5H3,(H,43,46);7-13H,6H2,1-5H3,(H,23,24)(H,25,27).
What are the key properties of N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide?
N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide has a molecular weight of 1031.27 g/mol, XLogP of 11.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3H-benzimidazole-5-carbohydrazide;N-tert-butyl-N'-(2-ethyl-3-methoxybenzoyl)-3-tritylbenzimidazole-5-carbohydrazide is sourced from PubChem (CID 158016831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).