N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide

C37H54N2O2 — CID 170919280

IUPACN-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(/C=C(\C)c1ccccc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C37H54N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-38-36(40)35(31-32(2)33-26-21-19-22-27-33)37(41)39(3)34-28-23-20-24-29-34/h11-12,19-24,26-29,31,35H,4-10,13-18,25,30H2,1-3H3,(H,38,40)/b12-11-,32-31+
InChIKeyYWEYBVFCKQJIQH-XXKMDNEZSA-N
MW558.85 g/mol
LogP9.52
Rot. Bonds21

About N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide

N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide (PubChem CID 170919280) has the molecular formula C37H54N2O2 and a molecular weight of 558.85 g/mol. Its IUPAC name is N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide.

Molecular Properties

Compound NameN-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide
PubChem CID170919280
Molecular FormulaC37H54N2O2
Molecular Weight558.85 g/mol
Exact Mass558.42
IUPAC NameN-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C(/C=C(\C)c1ccccc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C37H54N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-38-36(40)35(31-32(2)33-26-21-19-22-27-33)37(41)39(3)34-28-23-20-24-29-34/h11-12,19-24,26-29,31,35H,4-10,13-18,25,30H2,1-3H3,(H,38,40)/b12-11-,32-31+
InChIKeyYWEYBVFCKQJIQH-XXKMDNEZSA-N
XLogP9.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-N'-methyl-2-[(E)-2-naphthalen-2-ylprop-1-enyl]-N'-phenylpropanediamide
CID 170919299
N-methyl-N-phenyl-2-[(E)-2-phenylprop-1-enyl]-N'-prop-2-ynylpropanediamide
CID 170919272
N-octadec-9-enylbenzamide
CID 54554566
N-[(E)-dec-1-enyl]benzamide
CID 71501503
3-(octylamino)-1-phenylbut-2-en-1-one
CID 68524139
(2R)-2-hydroxy-N-octadec-9-enylpropanamide
CID 123550405
methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
CID 175027963
N-[(E)-hept-1-enyl]benzamide
CID 6917534
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-N-butyl-4-N-methyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109043733
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide?
The IUPAC name of N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide (CID 170919280) is N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide.
What is the SMILES notation for N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide?
The canonical SMILES for N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)C(/C=C(\C)c1ccccc1)C(=O)N(C)c1ccccc1.
What is the InChIKey of N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide?
The InChIKey is YWEYBVFCKQJIQH-XXKMDNEZSA-N. The full InChI is InChI=1S/C37H54N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-38-36(40)35(31-32(2)33-26-21-19-22-27-33)37(41)39(3)34-28-23-20-24-29-34/h11-12,19-24,26-29,31,35H,4-10,13-18,25,30H2,1-3H3,(H,38,40)/b12-11-,32-31+.
What are the key properties of N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide?
N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide has a molecular weight of 558.85 g/mol, XLogP of 9.52, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(Z)-octadec-9-enyl]-N-phenyl-2-[(E)-2-phenylprop-1-enyl]propanediamide is sourced from PubChem (CID 170919280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).