N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C20H23N7O — CID 6900795

IUPACN-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C/c3c(C)nn(CCC#N)c3C)ccc21
InChIInChI=1S/C20H23N7O/c1-5-26-15(4)23-18-11-16(7-8-19(18)26)20(28)24-22-12-17-13(2)25-27(14(17)3)10-6-9-21/h7-8,11-12H,5-6,10H2,1-4H3,(H,24,28)/b22-12+
InChIKeyNNCYRMYMYMJUJL-WSDLNYQXSA-N
MW377.45 g/mol
LogP2.86
Rot. Bonds6

About N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 6900795) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID6900795
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC NameN-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C/c3c(C)nn(CCC#N)c3C)ccc21
InChIInChI=1S/C20H23N7O/c1-5-26-15(4)23-18-11-16(7-8-19(18)26)20(28)24-22-12-17-13(2)25-27(14(17)3)10-6-9-21/h7-8,11-12H,5-6,10H2,1-4H3,(H,24,28)/b22-12+
InChIKeyNNCYRMYMYMJUJL-WSDLNYQXSA-N
XLogP2.86
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 6900795) is N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)N/N=C/c3c(C)nn(CCC#N)c3C)ccc21.
What is the InChIKey of N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is NNCYRMYMYMJUJL-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23N7O/c1-5-26-15(4)23-18-11-16(7-8-19(18)26)20(28)24-22-12-17-13(2)25-27(14(17)3)10-6-9-21/h7-8,11-12H,5-6,10H2,1-4H3,(H,24,28)/b22-12+.
What are the key properties of N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 6900795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).