4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide

C26H35N3O3 — CID 4958813

IUPAC4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
SMILESCCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H35N3O3/c1-5-6-7-8-9-10-23(30)28-29-25(32)20-13-17-22(18-14-20)27-24(31)19-11-15-21(16-12-19)26(2,3)4/h11-18H,5-10H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyGVWIUVIPDWJJDW-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.36
Rot. Bonds9

About 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide (PubChem CID 4958813) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
PubChem CID4958813
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
SMILESCCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H35N3O3/c1-5-6-7-8-9-10-23(30)28-29-25(32)20-13-17-22(18-14-20)27-24(31)19-11-15-21(16-12-19)26(2,3)4/h11-18H,5-10H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyGVWIUVIPDWJJDW-UHFFFAOYSA-N
XLogP5.36
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
1-N',6-N'-bis(4-tert-butylbenzoyl)hexanedihydrazide
CID 4209045
N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide
CID 54792173
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
4-methyl-N'-octanoylbenzohydrazide
CID 4958769
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
N'-heptanoylbenzohydrazide
CID 4218130
N'-octanoylbenzohydrazide
CID 4227469
N'-nonanoylbenzohydrazide
CID 5163159

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide (CID 4958813) is 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide is CCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide?
The InChIKey is GVWIUVIPDWJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-6-7-8-9-10-23(30)28-29-25(32)20-13-17-22(18-14-20)27-24(31)19-11-15-21(16-12-19)26(2,3)4/h11-18H,5-10H2,1-4H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide has a molecular weight of 437.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 4958813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).