(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide

C21H24ClNO2 — CID 28579102

IUPAC(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO2/c1-15(2)14-20(17-7-11-19(25-3)12-8-17)23-21(24)13-6-16-4-9-18(22)10-5-16/h4-13,15,20H,14H2,1-3H3,(H,23,24)/b13-6+/t20-/m0/s1
InChIKeyCATWMGGAZMPVHC-JCRIEJSWSA-N
MW357.88 g/mol
LogP5.27
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide (PubChem CID 28579102) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
PubChem CID28579102
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO2/c1-15(2)14-20(17-7-11-19(25-3)12-8-17)23-21(24)13-6-16-4-9-18(22)10-5-16/h4-13,15,20H,14H2,1-3H3,(H,23,24)/b13-6+/t20-/m0/s1
InChIKeyCATWMGGAZMPVHC-JCRIEJSWSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019240
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55927422
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002714
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide (CID 28579102) is (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide is COc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide?
The InChIKey is CATWMGGAZMPVHC-JCRIEJSWSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-15(2)14-20(17-7-11-19(25-3)12-8-17)23-21(24)13-6-16-4-9-18(22)10-5-16/h4-13,15,20H,14H2,1-3H3,(H,23,24)/b13-6+/t20-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide has a molecular weight of 357.88 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide is sourced from PubChem (CID 28579102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).