3,5-diamino-N-hexadecylbenzamide

C23H41N3O — CID 54469516

IUPAC3,5-diamino-N-hexadecylbenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C23H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-23(27)20-17-21(24)19-22(25)18-20/h17-19H,2-16,24-25H2,1H3,(H,26,27)
InChIKeyXHHPWWMYKZTYHD-UHFFFAOYSA-N
MW375.60 g/mol
LogP6.06
Rot. Bonds16

About 3,5-diamino-N-hexadecylbenzamide

3,5-diamino-N-hexadecylbenzamide (PubChem CID 54469516) has the molecular formula C23H41N3O and a molecular weight of 375.60 g/mol. Its IUPAC name is 3,5-diamino-N-hexadecylbenzamide.

Molecular Properties

Compound Name3,5-diamino-N-hexadecylbenzamide
PubChem CID54469516
Molecular FormulaC23H41N3O
Molecular Weight375.60 g/mol
Exact Mass375.32
IUPAC Name3,5-diamino-N-hexadecylbenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C23H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-23(27)20-17-21(24)19-22(25)18-20/h17-19H,2-16,24-25H2,1H3,(H,26,27)
InChIKeyXHHPWWMYKZTYHD-UHFFFAOYSA-N
XLogP6.06
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-propylbenzamide
CID 20701636
5-amino-3-N,3-N-dimethyl-1-N-pentylbenzene-1,3-dicarboxamide
CID 171662867
3,5-diamino-N-(3-butoxypropyl)benzamide
CID 115597711
3,4-diamino-N-dodecylbenzamide
CID 22411166
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
4-amino-3-methyl-N-octylbenzamide
CID 115565914
3-amino-5-fluoro-4-methyl-N-octylbenzamide
CID 115565945
3-amino-5-fluoro-N-hexyl-4-methylbenzamide
CID 61111175
3,5-diamino-N-(4-hydroxypentyl)benzamide
CID 114145961
N-butyl-3,5-dimethylbenzamide
CID 17190927

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-hexadecylbenzamide?
The IUPAC name of 3,5-diamino-N-hexadecylbenzamide (CID 54469516) is 3,5-diamino-N-hexadecylbenzamide.
What is the SMILES notation for 3,5-diamino-N-hexadecylbenzamide?
The canonical SMILES for 3,5-diamino-N-hexadecylbenzamide is CCCCCCCCCCCCCCCCNC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 3,5-diamino-N-hexadecylbenzamide?
The InChIKey is XHHPWWMYKZTYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-23(27)20-17-21(24)19-22(25)18-20/h17-19H,2-16,24-25H2,1H3,(H,26,27).
What are the key properties of 3,5-diamino-N-hexadecylbenzamide?
3,5-diamino-N-hexadecylbenzamide has a molecular weight of 375.60 g/mol, XLogP of 6.06, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-hexadecylbenzamide is sourced from PubChem (CID 54469516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).