2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide

C42H76N2O2 — CID 18459559

IUPAC2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCC(C(N)=O)c1ccc(C(CCCCCCCCCCCCCCCC)C(N)=O)cc1
InChIInChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(41(43)45)37-33-35-38(36-34-37)40(42(44)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-40H,3-32H2,1-2H3,(H2,43,45)(H2,44,46)
InChIKeyKVSGRRZTCZQSTP-UHFFFAOYSA-N
MW641.08 g/mol
LogP12.57
Rot. Bonds34

About 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide

2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide (PubChem CID 18459559) has the molecular formula C42H76N2O2 and a molecular weight of 641.08 g/mol. Its IUPAC name is 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide.

Molecular Properties

Compound Name2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
PubChem CID18459559
Molecular FormulaC42H76N2O2
Molecular Weight641.08 g/mol
Exact Mass640.59
IUPAC Name2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCC(C(N)=O)c1ccc(C(CCCCCCCCCCCCCCCC)C(N)=O)cc1
InChIInChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(41(43)45)37-33-35-38(36-34-37)40(42(44)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-40H,3-32H2,1-2H3,(H2,43,45)(H2,44,46)
InChIKeyKVSGRRZTCZQSTP-UHFFFAOYSA-N
XLogP12.57
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-methylphenyl)hexanediamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide?
The IUPAC name of 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide (CID 18459559) is 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide.
What is the SMILES notation for 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide?
The canonical SMILES for 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide is CCCCCCCCCCCCCCCCC(C(N)=O)c1ccc(C(CCCCCCCCCCCCCCCC)C(N)=O)cc1.
What is the InChIKey of 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide?
The InChIKey is KVSGRRZTCZQSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(41(43)45)37-33-35-38(36-34-37)40(42(44)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-40H,3-32H2,1-2H3,(H2,43,45)(H2,44,46).
What are the key properties of 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide?
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide has a molecular weight of 641.08 g/mol, XLogP of 12.57, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide is sourced from PubChem (CID 18459559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).