(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide

C16H22ClNO — CID 806243

IUPAC(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C16H22ClNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+
InChIKeyYOUHTLVJVVSEOG-JXMROGBWSA-N
MW279.81 g/mol
LogP4.15
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide (PubChem CID 806243) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
PubChem CID806243
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C16H22ClNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+
InChIKeyYOUHTLVJVVSEOG-JXMROGBWSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 47034219
(E)-3-(4-chlorophenyl)-N-[(1R)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 7899703
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
(E)-3-(4-chlorophenyl)-N-methylsulfonylprop-2-enamide
CID 47232697
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
(E)-3-(4-chlorophenyl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43915668

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide (CID 806243) is (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide is CC(C)C(NC(=O)/C=C/c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide?
The InChIKey is YOUHTLVJVVSEOG-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide has a molecular weight of 279.81 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide is sourced from PubChem (CID 806243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).