N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide

C34H44N2O2 — CID 122396219

IUPACN,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide
SMILESCc1ccc(C(C)NC(=O)CCCCCC#CC#CCCCCCC(=O)NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H44N2O2/c1-27-19-23-31(24-20-27)29(3)35-33(37)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(38)36-30(4)32-25-21-28(2)22-26-32/h19-26,29-30H,9-18H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyIFPVFOZSUQOWNT-UHFFFAOYSA-N
MW512.74 g/mol
LogP7.27
Rot. Bonds14

About N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide

N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide (PubChem CID 122396219) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide.

Molecular Properties

Compound NameN,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide
PubChem CID122396219
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC NameN,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide
SMILESCc1ccc(C(C)NC(=O)CCCCCC#CC#CCCCCCC(=O)NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H44N2O2/c1-27-19-23-31(24-20-27)29(3)35-33(37)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(38)36-30(4)32-25-21-28(2)22-26-32/h19-26,29-30H,9-18H2,1-4H3,(H,35,37)(H,36,38)
InChIKeyIFPVFOZSUQOWNT-UHFFFAOYSA-N
XLogP7.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-N-[(1R)-1-(4-methylphenyl)ethyl]pentanamide
CID 81356317
5-hydroxy-N-[(1S)-1-(4-methylphenyl)ethyl]pentanamide
CID 81355860
5-bromo-N-[(1R)-1-(4-methylphenyl)ethyl]pentanamide
CID 107910353
5-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]pentanamide
CID 81356972
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
5-amino-4-methyl-N-[1-(4-methylphenyl)ethyl]pentanamide
CID 82010904
6-amino-N-[(1R)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81353655
6-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81355233
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
6-amino-N-[(1R)-1-(4-bromophenyl)ethyl]hexanamide
CID 81359837
6-amino-N-[1-(4-hydroxyphenyl)ethyl]hexanamide;hydrochloride
CID 51041246

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide?
The IUPAC name of N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide (CID 122396219) is N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide.
What is the SMILES notation for N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide?
The canonical SMILES for N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide is Cc1ccc(C(C)NC(=O)CCCCCC#CC#CCCCCCC(=O)NC(C)c2ccc(C)cc2)cc1.
What is the InChIKey of N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide?
The InChIKey is IFPVFOZSUQOWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-27-19-23-31(24-20-27)29(3)35-33(37)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(38)36-30(4)32-25-21-28(2)22-26-32/h19-26,29-30H,9-18H2,1-4H3,(H,35,37)(H,36,38).
What are the key properties of N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide?
N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide has a molecular weight of 512.74 g/mol, XLogP of 7.27, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide is sourced from PubChem (CID 122396219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).