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

C20H20F2N4O2 — CID 4216465

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(OC(F)F)cc3)ccc21
InChIInChI=1S/C20H20F2N4O2/c1-4-26-13(3)23-17-11-15(7-10-18(17)26)19(27)25-24-12(2)14-5-8-16(9-6-14)28-20(21)22/h5-11,20H,4H2,1-3H3,(H,25,27)
InChIKeyZVCJAPKXXMQKID-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.12
Rot. Bonds6

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

N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 4216465) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID4216465
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(OC(F)F)cc3)ccc21
InChIInChI=1S/C20H20F2N4O2/c1-4-26-13(3)23-17-11-15(7-10-18(17)26)19(27)25-24-12(2)14-5-8-16(9-6-14)28-20(21)22/h5-11,20H,4H2,1-3H3,(H,25,27)
InChIKeyZVCJAPKXXMQKID-UHFFFAOYSA-N
XLogP4.12
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.12
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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Related Compounds

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 46803691
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016818
1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
CID 9016916
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4536678
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3485700
1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3933047
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-2-methyl-N'-(4-prop-2-enoxybenzoyl)benzimidazole-5-carbohydrazide
CID 25349265
1-ethyl-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 135716156

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 4216465) is N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=C(C)c3ccc(OC(F)F)cc3)ccc21.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is ZVCJAPKXXMQKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-4-26-13(3)23-17-11-15(7-10-18(17)26)19(27)25-24-12(2)14-5-8-16(9-6-14)28-20(21)22/h5-11,20H,4H2,1-3H3,(H,25,27).
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 4216465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).