(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide

C16H22ClNO3 — CID 103712124

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
SMILESCOCCC(C)(O)CNC(=O)/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H22ClNO3/c1-12-4-5-13(10-14(12)17)6-7-15(19)18-11-16(2,20)8-9-21-3/h4-7,10,20H,8-9,11H2,1-3H3,(H,18,19)/b7-6+
InChIKeyGUXVLWZOFHCSMC-VOTSOKGWSA-N
MW311.81 g/mol
LogP2.57
Rot. Bonds7

About (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide (PubChem CID 103712124) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
PubChem CID103712124
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
SMILESCOCCC(C)(O)CNC(=O)/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H22ClNO3/c1-12-4-5-13(10-14(12)17)6-7-15(19)18-11-16(2,20)8-9-21-3/h4-7,10,20H,8-9,11H2,1-3H3,(H,18,19)/b7-6+
InChIKeyGUXVLWZOFHCSMC-VOTSOKGWSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 106254784
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 4676391
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide (CID 103712124) is (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide is COCCC(C)(O)CNC(=O)/C=C/c1ccc(C)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
The InChIKey is GUXVLWZOFHCSMC-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-12-4-5-13(10-14(12)17)6-7-15(19)18-11-16(2,20)8-9-21-3/h4-7,10,20H,8-9,11H2,1-3H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide has a molecular weight of 311.81 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide is sourced from PubChem (CID 103712124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).