(E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide

C24H25Cl3N2O2 — CID 15365094

IUPAC(E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide
SMILESO=C(NC1CCCCC1)C(/C=C/c1ccccc1)N(C(=O)CCl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H25Cl3N2O2/c25-16-23(30)29(21-14-18(26)13-19(27)15-21)22(12-11-17-7-3-1-4-8-17)24(31)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20,22H,2,5-6,9-10,16H2,(H,28,31)/b12-11+
InChIKeyGUOSTYFMWJNAJC-VAWYXSNFSA-N
MW479.84 g/mol
LogP6.10
Rot. Bonds7

About (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide

(E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide (PubChem CID 15365094) has the molecular formula C24H25Cl3N2O2 and a molecular weight of 479.84 g/mol. Its IUPAC name is (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide.

Molecular Properties

Compound Name(E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide
PubChem CID15365094
Molecular FormulaC24H25Cl3N2O2
Molecular Weight479.84 g/mol
Exact Mass478.10
IUPAC Name(E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide
SMILESO=C(NC1CCCCC1)C(/C=C/c1ccccc1)N(C(=O)CCl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H25Cl3N2O2/c25-16-23(30)29(21-14-18(26)13-19(27)15-21)22(12-11-17-7-3-1-4-8-17)24(31)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20,22H,2,5-6,9-10,16H2,(H,28,31)/b12-11+
InChIKeyGUOSTYFMWJNAJC-VAWYXSNFSA-N
XLogP6.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514
2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175701
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690
2-(N-(2-chloroacetyl)-4-propan-2-ylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 122437328
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132641829
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 92534555
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176287
2-(5-chloro-N-(2-chloroacetyl)-2-methylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 4230737
2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132638525
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 132614253
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566498
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132641815

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide?
The IUPAC name of (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide (CID 15365094) is (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide.
What is the SMILES notation for (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide?
The canonical SMILES for (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide is O=C(NC1CCCCC1)C(/C=C/c1ccccc1)N(C(=O)CCl)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide?
The InChIKey is GUOSTYFMWJNAJC-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25Cl3N2O2/c25-16-23(30)29(21-14-18(26)13-19(27)15-21)22(12-11-17-7-3-1-4-8-17)24(31)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20,22H,2,5-6,9-10,16H2,(H,28,31)/b12-11+.
What are the key properties of (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide?
(E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide has a molecular weight of 479.84 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-2-(3,5-dichloro-N-(2-chloroacetyl)anilino)-4-phenylbut-3-enamide is sourced from PubChem (CID 15365094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).