2,3-diamino-N-octadecylpropanamide

C21H45N3O — CID 158457421

IUPAC2,3-diamino-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(N)CN
InChIInChI=1S/C21H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(25)20(23)19-22/h20H,2-19,22-23H2,1H3,(H,24,25)
InChIKeyHETAVXZEYQYREI-UHFFFAOYSA-N
MW355.61 g/mol
LogP4.65
Rot. Bonds19

About 2,3-diamino-N-octadecylpropanamide

2,3-diamino-N-octadecylpropanamide (PubChem CID 158457421) has the molecular formula C21H45N3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 2,3-diamino-N-octadecylpropanamide.

Molecular Properties

Compound Name2,3-diamino-N-octadecylpropanamide
PubChem CID158457421
Molecular FormulaC21H45N3O
Molecular Weight355.61 g/mol
Exact Mass355.36
IUPAC Name2,3-diamino-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(N)CN
InChIInChI=1S/C21H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(25)20(23)19-22/h20H,2-19,22-23H2,1H3,(H,24,25)
InChIKeyHETAVXZEYQYREI-UHFFFAOYSA-N
XLogP4.65
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 54.65
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

(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
2-amino-N-hexylhexanamide
CID 60852762
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434
2-amino-3-chloro-N-pentylpropanamide
CID 18966849
2-amino-N-octadecyl-5-oxotetracosanamide
CID 161320557

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-octadecylpropanamide?
The IUPAC name of 2,3-diamino-N-octadecylpropanamide (CID 158457421) is 2,3-diamino-N-octadecylpropanamide.
What is the SMILES notation for 2,3-diamino-N-octadecylpropanamide?
The canonical SMILES for 2,3-diamino-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(N)CN.
What is the InChIKey of 2,3-diamino-N-octadecylpropanamide?
The InChIKey is HETAVXZEYQYREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(25)20(23)19-22/h20H,2-19,22-23H2,1H3,(H,24,25).
What are the key properties of 2,3-diamino-N-octadecylpropanamide?
2,3-diamino-N-octadecylpropanamide has a molecular weight of 355.61 g/mol, XLogP of 4.65, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-octadecylpropanamide is sourced from PubChem (CID 158457421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).