2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide

C18H15ClN2O2 — CID 126060251

IUPAC2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C18H15ClN2O2/c1-3-10-23-15-7-5-14(6-8-15)12-20-21-18(22)16-9-4-13(2)11-17(16)19/h1,4-9,11-12H,10H2,2H3,(H,21,22)/b20-12-
InChIKeyRAAGEHZNIOOJFG-NDENLUEZSA-N
MW326.78 g/mol
LogP3.42
Rot. Bonds5

About 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide

2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 126060251) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID126060251
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C18H15ClN2O2/c1-3-10-23-15-7-5-14(6-8-15)12-20-21-18(22)16-9-4-13(2)11-17(16)19/h1,4-9,11-12H,10H2,2H3,(H,21,22)/b20-12-
InChIKeyRAAGEHZNIOOJFG-NDENLUEZSA-N
XLogP3.42
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126059474
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 126057291
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
3-hydroxy-N-[(4-prop-2-ynoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 4664333
2-chloro-4-methyl-N-(pyridin-4-ylmethylideneamino)benzamide
CID 71952051
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
2-chloro-N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126060130
2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126061899
2-chloro-N-[(Z)-(4-methoxy-3-methylphenyl)methylideneamino]-4-methylbenzamide
CID 126060129
2-chloro-N-[(3-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 71952071

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 126060251) is 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1ccc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is RAAGEHZNIOOJFG-NDENLUEZSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-3-10-23-15-7-5-14(6-8-15)12-20-21-18(22)16-9-4-13(2)11-17(16)19/h1,4-9,11-12H,10H2,2H3,(H,21,22)/b20-12-.
What are the key properties of 2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
2-chloro-4-methyl-N-[(Z)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 326.78 g/mol, XLogP of 3.42, 5 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)-(4-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126060251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).