N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide

C38H56N2O2 — CID 102416980

IUPACN-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1ccc(C#Cc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-37(41)39-35-29-25-33(26-30-35)23-24-34-27-31-36(32-28-34)40-38(42)22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-22H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyJXDSRSCOADJRKH-UHFFFAOYSA-N
MW572.88 g/mol
LogP10.81
Rot. Bonds22

About N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide

N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide (PubChem CID 102416980) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
PubChem CID102416980
Molecular FormulaC38H56N2O2
Molecular Weight572.88 g/mol
Exact Mass572.43
IUPAC NameN-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)Nc1ccc(C#Cc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-37(41)39-35-29-25-33(26-30-35)23-24-34-27-31-36(32-28-34)40-38(42)22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-22H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyJXDSRSCOADJRKH-UHFFFAOYSA-N
XLogP10.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 510.81
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

N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
CID 132538113
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-(4-cyanophenyl)pentanamide
CID 2162994
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide?
The IUPAC name of N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide (CID 102416980) is N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide.
What is the SMILES notation for N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide?
The canonical SMILES for N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide is CCCCCCCCCCCC(=O)Nc1ccc(C#Cc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide?
The InChIKey is JXDSRSCOADJRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-3-5-7-9-11-13-15-17-19-21-37(41)39-35-29-25-33(26-30-35)23-24-34-27-31-36(32-28-34)40-38(42)22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-22H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide?
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide has a molecular weight of 572.88 g/mol, XLogP of 10.81, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide is sourced from PubChem (CID 102416980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).