2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide

C16H18ClN3O — CID 126057715

IUPAC2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(C)n(C)c2C)c(Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-10-5-6-14(15(17)7-10)16(21)19-18-9-13-8-11(2)20(4)12(13)3/h5-9H,1-4H3,(H,19,21)/b18-9-
InChIKeyBUCQATCWMMQWRV-NVMNQCDNSA-N
MW303.79 g/mol
LogP3.37
Rot. Bonds3

About 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide

2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 126057715) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
PubChem CID126057715
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(C)n(C)c2C)c(Cl)c1
InChIInChI=1S/C16H18ClN3O/c1-10-5-6-14(15(17)7-10)16(21)19-18-9-13-8-11(2)20(4)12(13)3/h5-9H,1-4H3,(H,19,21)/b18-9-
InChIKeyBUCQATCWMMQWRV-NVMNQCDNSA-N
XLogP3.37
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
2-chloro-4-methyl-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857524
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
CID 71952051
2-chloro-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7373594
2-chloro-N-[(E)-[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-4-methylbenzamide
CID 135578419
2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 50857637
4-acetamido-N-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 967704
2-chloro-N-[(3-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 71952071
2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126205593
2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 135554740
2-chloro-N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126060130

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide (CID 126057715) is 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N/N=C\c2cc(C)n(C)c2C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide?
The InChIKey is BUCQATCWMMQWRV-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-10-5-6-14(15(17)7-10)16(21)19-18-9-13-8-11(2)20(4)12(13)3/h5-9H,1-4H3,(H,19,21)/b18-9-.
What are the key properties of 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide?
2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 303.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 126057715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).