4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide

C27H39NO — CID 170150395

IUPAC4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide
SMILESC=C(C)C12CCC(CN(C(=O)C3CCC(C)CC3)c3cccc(C)c3)(CC1)CC2
InChIInChI=1S/C27H39NO/c1-20(2)27-15-12-26(13-16-27,14-17-27)19-28(24-7-5-6-22(4)18-24)25(29)23-10-8-21(3)9-11-23/h5-7,18,21,23H,1,8-17,19H2,2-4H3
InChIKeyYPMDFIQWYJNSKR-UHFFFAOYSA-N
MW393.62 g/mol
LogP7.07
Rot. Bonds5

About 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide

4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide (PubChem CID 170150395) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide
PubChem CID170150395
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide
SMILESC=C(C)C12CCC(CN(C(=O)C3CCC(C)CC3)c3cccc(C)c3)(CC1)CC2
InChIInChI=1S/C27H39NO/c1-20(2)27-15-12-26(13-16-27,14-17-27)19-28(24-7-5-6-22(4)18-24)25(29)23-10-8-21(3)9-11-23/h5-7,18,21,23H,1,8-17,19H2,2-4H3
InChIKeyYPMDFIQWYJNSKR-UHFFFAOYSA-N
XLogP7.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate
CID 155060769
4-N-ethyl-4-N-(3-methylphenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149897
4-N-ethyl-4-N-(3-methylphenyl)-1-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144641
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236
N-(3-aminopropyl)-N-(3-methylphenyl)cyclohexanecarboxamide
CID 28766909
3-[ethyl-(3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782796
4-N-ethyl-4-N-(3-methylphenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150509
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide;ethane
CID 143136668
1-N-butan-2-yl-4-N-ethyl-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145572
N-ethyl-N-(3-methylphenyl)thiane-3-carboxamide
CID 110865038
N-(3-amino-3-oxopropyl)-N-(3-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119311457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide (CID 170150395) is 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide is C=C(C)C12CCC(CN(C(=O)C3CCC(C)CC3)c3cccc(C)c3)(CC1)CC2.
What is the InChIKey of 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is YPMDFIQWYJNSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-20(2)27-15-12-26(13-16-27,14-17-27)19-28(24-7-5-6-22(4)18-24)25(29)23-10-8-21(3)9-11-23/h5-7,18,21,23H,1,8-17,19H2,2-4H3.
What are the key properties of 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide?
4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 393.62 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170150395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).