(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide

C30H46N2O5 — CID 169150452

IUPAC(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide
SMILESCOC1/C=C\CCC(C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCc2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C30H46N2O5/c1-22(33)24-13-11-23(12-14-24)18-31-27(34)17-29(2,3)20-37-21-30(4,5)19-32-28(35)25-9-7-8-10-26(36-6)16-15-25/h8,10-14,25-26H,7,9,15-21H2,1-6H3,(H,31,34)(H,32,35)/b10-8-
InChIKeyVOHOAZVHVXEIFA-NTMALXAHSA-N
MW514.71 g/mol
LogP4.84
Rot. Bonds13

About (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide

(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide (PubChem CID 169150452) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide.

Molecular Properties

Compound Name(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide
PubChem CID169150452
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide
SMILESCOC1/C=C\CCC(C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCc2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C30H46N2O5/c1-22(33)24-13-11-23(12-14-24)18-31-27(34)17-29(2,3)20-37-21-30(4,5)19-32-28(35)25-9-7-8-10-26(36-6)16-15-25/h8,10-14,25-26H,7,9,15-21H2,1-6H3,(H,31,34)(H,32,35)/b10-8-
InChIKeyVOHOAZVHVXEIFA-NTMALXAHSA-N
XLogP4.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide with MolForge

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Related Compounds

(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate
CID 169150453
4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
CID 135094441
4-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672448
N-[(4-acetylphenyl)methyl]propanamide
CID 20825268
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate
CID 169150473
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
methyl 4-[[[2-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]methyl]benzoate
CID 9065473
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
2-(5-acetyl-2-methoxyphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 18139669
4-[(cyclohex-3-ene-1-carbonylamino)methyl]-N,N-diethylbenzamide
CID 86981254

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide?
The IUPAC name of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide (CID 169150452) is (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide.
What is the SMILES notation for (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide?
The canonical SMILES for (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide is COC1/C=C\CCC(C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCc2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide?
The InChIKey is VOHOAZVHVXEIFA-NTMALXAHSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-22(33)24-13-11-23(12-14-24)18-31-27(34)17-29(2,3)20-37-21-30(4,5)19-32-28(35)25-9-7-8-10-26(36-6)16-15-25/h8,10-14,25-26H,7,9,15-21H2,1-6H3,(H,31,34)(H,32,35)/b10-8-.
What are the key properties of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide?
(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide has a molecular weight of 514.71 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide is sourced from PubChem (CID 169150452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).