N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide

C13H16ClNO3 — CID 19177485

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
SMILESCOc1cc(NC(=O)C=C(C)C)c(OC)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8(2)5-13(16)15-10-7-11(17-3)9(14)6-12(10)18-4/h5-7H,1-4H3,(H,15,16)
InChIKeyBUZZSCMLWFKSTE-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.26
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide (PubChem CID 19177485) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
PubChem CID19177485
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
SMILESCOc1cc(NC(=O)C=C(C)C)c(OC)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8(2)5-13(16)15-10-7-11(17-3)9(14)6-12(10)18-4/h5-7H,1-4H3,(H,15,16)
InChIKeyBUZZSCMLWFKSTE-UHFFFAOYSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
(2E,4E)-N-(4-chloro-2,5-dimethoxyphenyl)hexa-2,4-dienamide
CID 9439076
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 2803499
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate
CID 6928919
2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84551986

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide (CID 19177485) is N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide is COc1cc(NC(=O)C=C(C)C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide?
The InChIKey is BUZZSCMLWFKSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(2)5-13(16)15-10-7-11(17-3)9(14)6-12(10)18-4/h5-7H,1-4H3,(H,15,16).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide has a molecular weight of 269.73 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 19177485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).