3,4-diamino-N-dodecylbenzamide

C19H33N3O — CID 22411166

IUPAC3,4-diamino-N-dodecylbenzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,20-21H2,1H3,(H,22,23)
InChIKeySUBUGCRLSLFCJQ-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.50
Rot. Bonds12

About 3,4-diamino-N-dodecylbenzamide

3,4-diamino-N-dodecylbenzamide (PubChem CID 22411166) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is 3,4-diamino-N-dodecylbenzamide.

Molecular Properties

Compound Name3,4-diamino-N-dodecylbenzamide
PubChem CID22411166
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name3,4-diamino-N-dodecylbenzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,20-21H2,1H3,(H,22,23)
InChIKeySUBUGCRLSLFCJQ-UHFFFAOYSA-N
XLogP4.50
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.50
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

4-amino-3-methyl-N-octylbenzamide
CID 115565914
4-amino-N-dodecyl-3-hydroxybenzamide
CID 22411110
3-amino-4-fluoro-N-octylbenzamide
CID 115565836
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
3,5-diamino-N-hexadecylbenzamide
CID 54469516
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
N-hexyl-3,4-dimethylbenzamide
CID 4523484
4-amino-N-butyl-3-chlorobenzamide
CID 59763688
3,4-difluoro-N-heptylbenzamide
CID 91717416
2,4-diamino-N-hexylbenzamide
CID 61111728
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-dodecylbenzamide?
The IUPAC name of 3,4-diamino-N-dodecylbenzamide (CID 22411166) is 3,4-diamino-N-dodecylbenzamide.
What is the SMILES notation for 3,4-diamino-N-dodecylbenzamide?
The canonical SMILES for 3,4-diamino-N-dodecylbenzamide is CCCCCCCCCCCCNC(=O)c1ccc(N)c(N)c1.
What is the InChIKey of 3,4-diamino-N-dodecylbenzamide?
The InChIKey is SUBUGCRLSLFCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,20-21H2,1H3,(H,22,23).
What are the key properties of 3,4-diamino-N-dodecylbenzamide?
3,4-diamino-N-dodecylbenzamide has a molecular weight of 319.49 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-dodecylbenzamide is sourced from PubChem (CID 22411166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).