(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide

C21H26N2O3 — CID 118721168

IUPAC(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C21H26N2O3/c1-14(11-19(25)23-17-7-5-16(22)6-8-17)9-10-21(26)15(2)12-18(24)13-20(21,3)4/h5-12,26H,13,22H2,1-4H3,(H,23,25)/b10-9+,14-11-
InChIKeyLGFUOUISOAJVEJ-POLRJCGMSA-N
MW354.45 g/mol
LogP3.39
Rot. Bonds4

About (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide

(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide (PubChem CID 118721168) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
PubChem CID118721168
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C21H26N2O3/c1-14(11-19(25)23-17-7-5-16(22)6-8-17)9-10-21(26)15(2)12-18(24)13-20(21,3)4/h5-12,26H,13,22H2,1-4H3,(H,23,25)/b10-9+,14-11-
InChIKeyLGFUOUISOAJVEJ-POLRJCGMSA-N
XLogP3.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-{4-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]phenyl}acetamide
CID 749387
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide
CID 118721166
(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide
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5-Tert-butyl-5-hydroxy-1-phenyl-3,4-dipropylpyrrol-2-one
CID 102088995
6-[(4-Acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 4435819
3-butyl-4-hydroxy-7,7-dimethyl-1-phenyl-5,6,7,8-tetrahydro-2(1H)-quinolinone
CID 56693023
(2E,4E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
CID 132457695
2-(Phenylaminohydroxymethylene)-5,5-dimethylcyclohexane-1,3-dione
CID 54734179
3-methyl-N-phenyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 117739362
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535714
3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide
CID 123146064
(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide
CID 144544364

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide (CID 118721168) is (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide is CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccc(N)cc1.
What is the InChIKey of (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide?
The InChIKey is LGFUOUISOAJVEJ-POLRJCGMSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(11-19(25)23-17-7-5-16(22)6-8-17)9-10-21(26)15(2)12-18(24)13-20(21,3)4/h5-12,26H,13,22H2,1-4H3,(H,23,25)/b10-9+,14-11-.
What are the key properties of (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide?
(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide has a molecular weight of 354.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide is sourced from PubChem (CID 118721168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).