N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide

C39H44N4O4 — CID 43878143

IUPACN,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
SMILESCC(NC(=O)c1cccc(NC(=O)CCCCCCCC(=O)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C39H44N4O4/c1-28(30-16-8-6-9-17-30)40-38(46)32-20-14-22-34(26-32)42-36(44)24-12-4-3-5-13-25-37(45)43-35-23-15-21-33(27-35)39(47)41-29(2)31-18-10-7-11-19-31/h6-11,14-23,26-29H,3-5,12-13,24-25H2,1-2H3,(H,40,46)(H,41,47)(H,42,44)(H,43,45)
InChIKeyDAXWZBQTSXXGFV-UHFFFAOYSA-N
MW632.81 g/mol
LogP7.98
Rot. Bonds16

About N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide

N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide (PubChem CID 43878143) has the molecular formula C39H44N4O4 and a molecular weight of 632.81 g/mol. Its IUPAC name is N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
PubChem CID43878143
Molecular FormulaC39H44N4O4
Molecular Weight632.81 g/mol
Exact Mass632.34
IUPAC NameN,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
SMILESCC(NC(=O)c1cccc(NC(=O)CCCCCCCC(=O)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C39H44N4O4/c1-28(30-16-8-6-9-17-30)40-38(46)32-20-14-22-34(26-32)42-36(44)24-12-4-3-5-13-25-37(45)43-35-23-15-21-33(27-35)39(47)41-29(2)31-18-10-7-11-19-31/h6-11,14-23,26-29H,3-5,12-13,24-25H2,1-2H3,(H,40,46)(H,41,47)(H,42,44)(H,43,45)
InChIKeyDAXWZBQTSXXGFV-UHFFFAOYSA-N
XLogP7.98
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethyl)-3-(tetradecanoylamino)benzamide
CID 54791898
4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoic acid
CID 43877722
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
3-[(2-bromoacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 93083294
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
2-methoxyethyl 4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoate
CID 43877852
3-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877736
N-ethyl-3-[[2-oxo-2-[3-(1-phenylethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837990
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877795
3-[[2-[3-(1-phenylethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54842211
3-[[2-(butan-2-ylamino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54829287

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide?
The IUPAC name of N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide (CID 43878143) is N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide.
What is the SMILES notation for N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide?
The canonical SMILES for N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide is CC(NC(=O)c1cccc(NC(=O)CCCCCCCC(=O)Nc2cccc(C(=O)NC(C)c3ccccc3)c2)c1)c1ccccc1.
What is the InChIKey of N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide?
The InChIKey is DAXWZBQTSXXGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O4/c1-28(30-16-8-6-9-17-30)40-38(46)32-20-14-22-34(26-32)42-36(44)24-12-4-3-5-13-25-37(45)43-35-23-15-21-33(27-35)39(47)41-29(2)31-18-10-7-11-19-31/h6-11,14-23,26-29H,3-5,12-13,24-25H2,1-2H3,(H,40,46)(H,41,47)(H,42,44)(H,43,45).
What are the key properties of N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide?
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide has a molecular weight of 632.81 g/mol, XLogP of 7.98, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide is sourced from PubChem (CID 43878143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).