N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C18H16ClN5O3 — CID 2330054

IUPACN-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=Cc3ccc(Cl)c([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C18H16ClN5O3/c1-3-23-11(2)21-15-9-13(5-7-16(15)23)18(25)22-20-10-12-4-6-14(19)17(8-12)24(26)27/h4-10H,3H2,1-2H3,(H,22,25)
InChIKeySLLVSVGAUKKLSA-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.69
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 2330054) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID2330054
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=Cc3ccc(Cl)c([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C18H16ClN5O3/c1-3-23-11(2)21-15-9-13(5-7-16(15)23)18(25)22-20-10-12-4-6-14(19)17(8-12)24(26)27/h4-10H,3H2,1-2H3,(H,22,25)
InChIKeySLLVSVGAUKKLSA-UHFFFAOYSA-N
XLogP3.69
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 2588560
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-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016965
1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
CID 5112193
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3485700
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
[4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9016794
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9142358

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 2330054) is N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=Cc3ccc(Cl)c([N+](=O)[O-])c3)ccc21.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is SLLVSVGAUKKLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-3-23-11(2)21-15-9-13(5-7-16(15)23)18(25)22-20-10-12-4-6-14(19)17(8-12)24(26)27/h4-10H,3H2,1-2H3,(H,22,25).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 2330054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).