2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide

C12H16ClN3O — CID 142976058

IUPAC2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide
SMILESC=NN(CC(=O)NCCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3O/c1-3-8-15-12(17)9-16(14-2)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyQCIIZRAWLIRDAH-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.29
Rot. Bonds6

About 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide

2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide (PubChem CID 142976058) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide
PubChem CID142976058
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide
SMILESC=NN(CC(=O)NCCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3O/c1-3-8-15-12(17)9-16(14-2)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyQCIIZRAWLIRDAH-UHFFFAOYSA-N
XLogP2.29
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.29
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-(N-acetyl-4-chloroanilino)-N-propylacetamide
CID 113171472
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302931
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2188671
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
2-[4-chloro-2-(hydroxymethyl)-N-methylanilino]-N-propylacetamide
CID 114845389
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-propylacetamide
CID 8816242
2-(4-chlorophenyl)sulfonyl-N-propylacetamide
CID 24654499
2-(N-acetyl-4-propan-2-ylanilino)-N-propylacetamide
CID 113169744
2-(4-amino-N-propylanilino)-N-propylacetamide
CID 55174400
2-[2-(aminomethyl)-5-chloro-N-methylanilino]-N-propylacetamide
CID 55180596
2-[5-chloro-N-methyl-2-(methylaminomethyl)anilino]-N-propylacetamide
CID 114849378
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide?
The IUPAC name of 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide (CID 142976058) is 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide.
What is the SMILES notation for 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide?
The canonical SMILES for 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide is C=NN(CC(=O)NCCC)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide?
The InChIKey is QCIIZRAWLIRDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-8-15-12(17)9-16(14-2)11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,15,17).
What are the key properties of 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide?
2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide has a molecular weight of 253.73 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(methylideneamino)anilino)-N-propylacetamide is sourced from PubChem (CID 142976058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).