(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide

C16H21Cl2NO2 — CID 106352966

IUPAC(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)14(6-7-20)19-15(21)5-4-11-8-12(17)10-13(18)9-11/h4-5,8-10,14,20H,6-7H2,1-3H3,(H,19,21)/b5-4+
InChIKeyCCJJTEKEBSHJGE-SNAWJCMRSA-N
MW330.26 g/mol
LogP3.92
Rot. Bonds5

About (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide

(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide (PubChem CID 106352966) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
PubChem CID106352966
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Name(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,3)14(6-7-20)19-15(21)5-4-11-8-12(17)10-13(18)9-11/h4-5,8-10,14,20H,6-7H2,1-3H3,(H,19,21)/b5-4+
InChIKeyCCJJTEKEBSHJGE-SNAWJCMRSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106353315
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide
CID 106353216
3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055769
3-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347896

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide (CID 106352966) is (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide is CC(C)(C)C(CCO)NC(=O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The InChIKey is CCJJTEKEBSHJGE-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-16(2,3)14(6-7-20)19-15(21)5-4-11-8-12(17)10-13(18)9-11/h4-5,8-10,14,20H,6-7H2,1-3H3,(H,19,21)/b5-4+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide has a molecular weight of 330.26 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide is sourced from PubChem (CID 106352966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).