2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide

C18H20ClN3O — CID 4654925

IUPAC2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)C(C)Nc1cccc(Cl)c1)c1ccc(C)cc1
InChIInChI=1S/C18H20ClN3O/c1-12-7-9-15(10-8-12)13(2)21-22-18(23)14(3)20-17-6-4-5-16(19)11-17/h4-11,14,20H,1-3H3,(H,22,23)
InChIKeyXZEFXEQEKQZWOL-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.99
Rot. Bonds5

About 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide

2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide (PubChem CID 4654925) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide
PubChem CID4654925
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)C(C)Nc1cccc(Cl)c1)c1ccc(C)cc1
InChIInChI=1S/C18H20ClN3O/c1-12-7-9-15(10-8-12)13(2)21-22-18(23)14(3)20-17-6-4-5-16(19)11-17/h4-11,14,20H,1-3H3,(H,22,23)
InChIKeyXZEFXEQEKQZWOL-UHFFFAOYSA-N
XLogP3.99
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

(2R)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390539
(2S)-2-anilino-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]propanamide
CID 51414732
2-(4-chloroanilino)-N-[1-(4-methoxyphenyl)ethylideneamino]propanamide
CID 71960114
(2S)-2-(naphthalen-2-ylamino)-N-[(Z)-1-phenylethylideneamino]propanamide
CID 6858361
(2R)-2-(3-chloroanilino)propanamide;hydrochloride
CID 164755970
2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135719968
N-[1-(3-chlorophenyl)ethylideneamino]-2,2-difluoroacetamide
CID 154807613
N-(3-chlorophenyl)-N'-(1-phenylethylideneamino)oxamide
CID 4249349
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide
CID 28872870
(2R)-2-(4-methoxyanilino)-N-[(E)-1-phenylethylideneamino]propanamide
CID 5403118
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 51167571

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide?
The IUPAC name of 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide (CID 4654925) is 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide is CC(=NNC(=O)C(C)Nc1cccc(Cl)c1)c1ccc(C)cc1.
What is the InChIKey of 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide?
The InChIKey is XZEFXEQEKQZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-12-7-9-15(10-8-12)13(2)21-22-18(23)14(3)20-17-6-4-5-16(19)11-17/h4-11,14,20H,1-3H3,(H,22,23).
What are the key properties of 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide?
2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide has a molecular weight of 329.83 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide is sourced from PubChem (CID 4654925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).