N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C18H16ClFN4O — CID 42991014

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C/c3c(F)cccc3Cl)ccc21
InChIInChI=1S/C18H16ClFN4O/c1-3-24-11(2)22-16-9-12(7-8-17(16)24)18(25)23-21-10-13-14(19)5-4-6-15(13)20/h4-10H,3H2,1-2H3,(H,23,25)/b21-10+
InChIKeyPYVXKJUIGYMWKB-UFFVCSGVSA-N
MW358.80 g/mol
LogP3.92
Rot. Bonds4

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 42991014) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID42991014
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C/c3c(F)cccc3Cl)ccc21
InChIInChI=1S/C18H16ClFN4O/c1-3-24-11(2)22-16-9-12(7-8-17(16)24)18(25)23-21-10-13-14(19)5-4-6-15(13)20/h4-10H,3H2,1-2H3,(H,23,25)/b21-10+
InChIKeyPYVXKJUIGYMWKB-UFFVCSGVSA-N
XLogP3.92
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
N-[(2-bromophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 5235917
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2330054
N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 4846385
N-[(Z)-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 6218365

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 42991014) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)N/N=C/c3c(F)cccc3Cl)ccc21.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is PYVXKJUIGYMWKB-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-3-24-11(2)22-16-9-12(7-8-17(16)24)18(25)23-21-10-13-14(19)5-4-6-15(13)20/h4-10H,3H2,1-2H3,(H,23,25)/b21-10+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 358.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 42991014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).