N-(4,4-dihydroxy-5-methylheptadecyl)benzamide

C25H43NO3 — CID 141297357

IUPACN-(4,4-dihydroxy-5-methylheptadecyl)benzamide
SMILESCCCCCCCCCCCCC(C)C(O)(O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C25H43NO3/c1-3-4-5-6-7-8-9-10-11-13-17-22(2)25(28,29)20-16-21-26-24(27)23-18-14-12-15-19-23/h12,14-15,18-19,22,28-29H,3-11,13,16-17,20-21H2,1-2H3,(H,26,27)
InChIKeyNEYISNLAAGAMAI-UHFFFAOYSA-N
MW405.62 g/mol
LogP5.82
Rot. Bonds17

About N-(4,4-dihydroxy-5-methylheptadecyl)benzamide

N-(4,4-dihydroxy-5-methylheptadecyl)benzamide (PubChem CID 141297357) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is N-(4,4-dihydroxy-5-methylheptadecyl)benzamide.

Molecular Properties

Compound NameN-(4,4-dihydroxy-5-methylheptadecyl)benzamide
PubChem CID141297357
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC NameN-(4,4-dihydroxy-5-methylheptadecyl)benzamide
SMILESCCCCCCCCCCCCC(C)C(O)(O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C25H43NO3/c1-3-4-5-6-7-8-9-10-11-13-17-22(2)25(28,29)20-16-21-26-24(27)23-18-14-12-15-19-23/h12,14-15,18-19,22,28-29H,3-11,13,16-17,20-21H2,1-2H3,(H,26,27)
InChIKeyNEYISNLAAGAMAI-UHFFFAOYSA-N
XLogP5.82
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-diaminodecyl)benzamide
CID 174528291
CID 131885807
CID 131885807
N-octadec-9-enylbenzamide
CID 54554566
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
1H-azepine;N-pentylbenzamide
CID 175240845
4-tert-butyl-N-nonylbenzamide
CID 4642451
4-bromo-N-hexadecylbenzamide
CID 54791037
N-butyl-4-phenylbenzamide
CID 3637649
3-hydroxy-N-octylbenzamide
CID 115568584

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dihydroxy-5-methylheptadecyl)benzamide?
The IUPAC name of N-(4,4-dihydroxy-5-methylheptadecyl)benzamide (CID 141297357) is N-(4,4-dihydroxy-5-methylheptadecyl)benzamide.
What is the SMILES notation for N-(4,4-dihydroxy-5-methylheptadecyl)benzamide?
The canonical SMILES for N-(4,4-dihydroxy-5-methylheptadecyl)benzamide is CCCCCCCCCCCCC(C)C(O)(O)CCCNC(=O)c1ccccc1.
What is the InChIKey of N-(4,4-dihydroxy-5-methylheptadecyl)benzamide?
The InChIKey is NEYISNLAAGAMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3/c1-3-4-5-6-7-8-9-10-11-13-17-22(2)25(28,29)20-16-21-26-24(27)23-18-14-12-15-19-23/h12,14-15,18-19,22,28-29H,3-11,13,16-17,20-21H2,1-2H3,(H,26,27).
What are the key properties of N-(4,4-dihydroxy-5-methylheptadecyl)benzamide?
N-(4,4-dihydroxy-5-methylheptadecyl)benzamide has a molecular weight of 405.62 g/mol, XLogP of 5.82, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dihydroxy-5-methylheptadecyl)benzamide is sourced from PubChem (CID 141297357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).