N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C20H19N5O — CID 3593921

IUPACN-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C20H19N5O/c1-4-25-14(3)22-18-11-17(9-10-19(18)25)20(26)24-23-13(2)16-7-5-15(12-21)6-8-16/h5-11H,4H2,1-3H3,(H,24,26)
InChIKeyDCKQMDANCKAREW-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.39
Rot. Bonds4

About N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 3593921) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID3593921
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C20H19N5O/c1-4-25-14(3)22-18-11-17(9-10-19(18)25)20(26)24-23-13(2)16-7-5-15(12-21)6-8-16/h5-11H,4H2,1-3H3,(H,24,26)
InChIKeyDCKQMDANCKAREW-UHFFFAOYSA-N
XLogP3.39
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 3593921) is N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is DCKQMDANCKAREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-4-25-14(3)22-18-11-17(9-10-19(18)25)20(26)24-23-13(2)16-7-5-15(12-21)6-8-16/h5-11H,4H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3593921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).