3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide

C16H20ClNO — CID 143232478

IUPAC3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide
SMILESC=C(Cl)C(=C)C(=O)N(CCC)Cc1ccccc1C
InChIInChI=1S/C16H20ClNO/c1-5-10-18(16(19)13(3)14(4)17)11-15-9-7-6-8-12(15)2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyXGXCVWBVNVPESW-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.04
Rot. Bonds6

About 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide

3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide (PubChem CID 143232478) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide.

Molecular Properties

Compound Name3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide
PubChem CID143232478
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide
SMILESC=C(Cl)C(=C)C(=O)N(CCC)Cc1ccccc1C
InChIInChI=1S/C16H20ClNO/c1-5-10-18(16(19)13(3)14(4)17)11-15-9-7-6-8-12(15)2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyXGXCVWBVNVPESW-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide?
The IUPAC name of 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide (CID 143232478) is 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide.
What is the SMILES notation for 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide?
The canonical SMILES for 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide is C=C(Cl)C(=C)C(=O)N(CCC)Cc1ccccc1C.
What is the InChIKey of 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide?
The InChIKey is XGXCVWBVNVPESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-5-10-18(16(19)13(3)14(4)17)11-15-9-7-6-8-12(15)2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide?
3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide has a molecular weight of 277.80 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylidene-N-[(2-methylphenyl)methyl]-N-propylbut-3-enamide is sourced from PubChem (CID 143232478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).