3,5-bis(2-hexyldecanoylamino)benzamide

C39H69N3O3 — CID 19030364

IUPAC3,5-bis(2-hexyldecanoylamino)benzamide
SMILESCCCCCCCCC(CCCCCC)C(=O)Nc1cc(NC(=O)C(CCCCCC)CCCCCCCC)cc(C(N)=O)c1
InChIInChI=1S/C39H69N3O3/c1-5-9-13-17-19-23-27-32(25-21-15-11-7-3)38(44)41-35-29-34(37(40)43)30-36(31-35)42-39(45)33(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-33H,5-28H2,1-4H3,(H2,40,43)(H,41,44)(H,42,45)
InChIKeyWHZGSZWVDQRUDS-UHFFFAOYSA-N
MW628.00 g/mol
LogP11.34
Rot. Bonds29

About 3,5-bis(2-hexyldecanoylamino)benzamide

3,5-bis(2-hexyldecanoylamino)benzamide (PubChem CID 19030364) has the molecular formula C39H69N3O3 and a molecular weight of 628.00 g/mol. Its IUPAC name is 3,5-bis(2-hexyldecanoylamino)benzamide.

Molecular Properties

Compound Name3,5-bis(2-hexyldecanoylamino)benzamide
PubChem CID19030364
Molecular FormulaC39H69N3O3
Molecular Weight628.00 g/mol
Exact Mass627.53
IUPAC Name3,5-bis(2-hexyldecanoylamino)benzamide
SMILESCCCCCCCCC(CCCCCC)C(=O)Nc1cc(NC(=O)C(CCCCCC)CCCCCCCC)cc(C(N)=O)c1
InChIInChI=1S/C39H69N3O3/c1-5-9-13-17-19-23-27-32(25-21-15-11-7-3)38(44)41-35-29-34(37(40)43)30-36(31-35)42-39(45)33(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-33H,5-28H2,1-4H3,(H2,40,43)(H,41,44)(H,42,45)
InChIKeyWHZGSZWVDQRUDS-UHFFFAOYSA-N
XLogP11.34
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.00
LogP ≤ 511.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-hexyl-N-hydroxyoctanamide
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2-ethyl-N-(4-fluorophenyl)heptanamide
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5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252
5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
CID 61160490
2-hexyloctanamide
CID 87302701
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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-hexyldecanoylamino)benzamide?
The IUPAC name of 3,5-bis(2-hexyldecanoylamino)benzamide (CID 19030364) is 3,5-bis(2-hexyldecanoylamino)benzamide.
What is the SMILES notation for 3,5-bis(2-hexyldecanoylamino)benzamide?
The canonical SMILES for 3,5-bis(2-hexyldecanoylamino)benzamide is CCCCCCCCC(CCCCCC)C(=O)Nc1cc(NC(=O)C(CCCCCC)CCCCCCCC)cc(C(N)=O)c1.
What is the InChIKey of 3,5-bis(2-hexyldecanoylamino)benzamide?
The InChIKey is WHZGSZWVDQRUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N3O3/c1-5-9-13-17-19-23-27-32(25-21-15-11-7-3)38(44)41-35-29-34(37(40)43)30-36(31-35)42-39(45)33(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-33H,5-28H2,1-4H3,(H2,40,43)(H,41,44)(H,42,45).
What are the key properties of 3,5-bis(2-hexyldecanoylamino)benzamide?
3,5-bis(2-hexyldecanoylamino)benzamide has a molecular weight of 628.00 g/mol, XLogP of 11.34, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-hexyldecanoylamino)benzamide is sourced from PubChem (CID 19030364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).