(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one

C21H35NO — CID 68500150

IUPAC(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one
SMILESO=C(/C=C(/NC1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H35NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h16-19,22H,1-15H2/b20-16+
InChIKeyDNDFBGOPZVHADE-CAPFRKAQSA-N
MW317.52 g/mol
LogP5.52
Rot. Bonds5

About (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one

(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one (PubChem CID 68500150) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one
PubChem CID68500150
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one
SMILESO=C(/C=C(/NC1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H35NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h16-19,22H,1-15H2/b20-16+
InChIKeyDNDFBGOPZVHADE-CAPFRKAQSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptylcycloheptanecarboxamide
CID 129091005
N-cyclodecylcyclododecanecarboxamide
CID 135182352
N-cyclopentylcyclobutanecarboxamide
CID 21158774
1-N,4-N-dicyclohexylcyclohexane-1,4-dicarboxamide
CID 2982201
N-cyclopropylcycloheptanecarboxamide
CID 62778853
N-cyclopropylcyclohexanecarboxamide
CID 3412875
(Z)-N,N'-dicyclohexylbut-2-enediamide
CID 139188308
1-cyclobutyl-3-cyclohexylurea
CID 17217147
N-cycloheptyl-2-(cyclopentylamino)-2-sulfanylideneacetamide
CID 2975425
N-cycloheptyl-3-methylbut-2-enamide
CID 51109528
1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
CID 177313013
N,2-dicyclohexylprop-2-enamide
CID 102470871

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one?
The IUPAC name of (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one (CID 68500150) is (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one is O=C(/C=C(/NC1CCCCC1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one?
The InChIKey is DNDFBGOPZVHADE-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H35NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h16-19,22H,1-15H2/b20-16+.
What are the key properties of (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one?
(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one has a molecular weight of 317.52 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one is sourced from PubChem (CID 68500150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).