1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one

C29H47NO2 — CID 110185477

IUPAC1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one
SMILESCC1(C)C2CCC(C2)C1CCN(/C=C/C(=O)C1CCCCC1)CCC(=O)C1CCCCC1
InChIInChI=1S/C29H47NO2/c1-29(2)25-14-13-24(21-25)26(29)15-18-30(19-16-27(31)22-9-5-3-6-10-22)20-17-28(32)23-11-7-4-8-12-23/h16,19,22-26H,3-15,17-18,20-21H2,1-2H3/b19-16+
InChIKeyOUNMEGZDVUXGBV-KNTRCKAVSA-N
MW441.70 g/mol
LogP6.95
Rot. Bonds10

About 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one

1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one (PubChem CID 110185477) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one
PubChem CID110185477
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one
SMILESCC1(C)C2CCC(C2)C1CCN(/C=C/C(=O)C1CCCCC1)CCC(=O)C1CCCCC1
InChIInChI=1S/C29H47NO2/c1-29(2)25-14-13-24(21-25)26(29)15-18-30(19-16-27(31)22-9-5-3-6-10-22)20-17-28(32)23-11-7-4-8-12-23/h16,19,22-26H,3-15,17-18,20-21H2,1-2H3/b19-16+
InChIKeyOUNMEGZDVUXGBV-KNTRCKAVSA-N
XLogP6.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-3-[[(E)-3-cyclopentyl-3-oxoprop-1-enyl]-methylamino]propan-1-one
CID 110183901
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
CID 19181326
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 71319236
1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
CID 21332842
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
1-cyclohexyl-3-hydroxyprop-2-en-1-one
CID 76951494
4-cyclohexyl-N,N-dimethyl-4-oxobutanamide
CID 138966505
1-cycloheptylbutan-1-one
CID 54353743
(E)-1-cyclohexylpent-2-en-1-one
CID 88674755
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 54247080

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one?
The IUPAC name of 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one (CID 110185477) is 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one?
The canonical SMILES for 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one is CC1(C)C2CCC(C2)C1CCN(/C=C/C(=O)C1CCCCC1)CCC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one?
The InChIKey is OUNMEGZDVUXGBV-KNTRCKAVSA-N. The full InChI is InChI=1S/C29H47NO2/c1-29(2)25-14-13-24(21-25)26(29)15-18-30(19-16-27(31)22-9-5-3-6-10-22)20-17-28(32)23-11-7-4-8-12-23/h16,19,22-26H,3-15,17-18,20-21H2,1-2H3/b19-16+.
What are the key properties of 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one?
1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one has a molecular weight of 441.70 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(E)-3-cyclohexyl-3-oxoprop-1-enyl]-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]amino]propan-1-one is sourced from PubChem (CID 110185477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).