N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane

C33H40N2O3 — CID 144922429

IUPACN-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C=O)c3)cc2)cc1.COC
InChIInChI=1S/C31H34N2O2.C2H6O/c1-32(2)29-19-17-27(18-20-29)26-15-13-25(14-16-26)23-33(31(35)28-10-4-3-5-11-28)30-12-6-8-24(22-30)9-7-21-34;1-3-2/h6-9,12-22,28H,3-5,10-11,23H2,1-2H3;1-2H3/b9-7+;
InChIKeyNJDSNAPMZUVFSL-BXTVWIJMSA-N
MW512.69 g/mol
LogP7.01
Rot. Bonds8

About N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane

N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane (PubChem CID 144922429) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane.

Molecular Properties

Compound NameN-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
PubChem CID144922429
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC NameN-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C=O)c3)cc2)cc1.COC
InChIInChI=1S/C31H34N2O2.C2H6O/c1-32(2)29-19-17-27(18-20-29)26-15-13-25(14-16-26)23-33(31(35)28-10-4-3-5-11-28)30-12-6-8-24(22-30)9-7-21-34;1-3-2/h6-9,12-22,28H,3-5,10-11,23H2,1-2H3;1-2H3/b9-7+;
InChIKeyNJDSNAPMZUVFSL-BXTVWIJMSA-N
XLogP7.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(2-pyridin-2-ylethenyl)phenyl]cyclohexanecarboxamide
CID 135344271
2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310315
(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate
CID 126717096
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[methyl(propyl)amino]phenyl]cyclohexanecarboxamide
CID 145278184
N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide
CID 126696434
2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid
CID 126696420
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane?
The IUPAC name of N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane (CID 144922429) is N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane.
What is the SMILES notation for N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane?
The canonical SMILES for N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C=O)c3)cc2)cc1.COC.
What is the InChIKey of N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane?
The InChIKey is NJDSNAPMZUVFSL-BXTVWIJMSA-N. The full InChI is InChI=1S/C31H34N2O2.C2H6O/c1-32(2)29-19-17-27(18-20-29)26-15-13-25(14-16-26)23-33(31(35)28-10-4-3-5-11-28)30-12-6-8-24(22-30)9-7-21-34;1-3-2/h6-9,12-22,28H,3-5,10-11,23H2,1-2H3;1-2H3/b9-7+;.
What are the key properties of N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane?
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane has a molecular weight of 512.69 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane is sourced from PubChem (CID 144922429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).