N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide

C25H52N2O2 — CID 18521143

IUPACN-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(O)(CCC)C(C)(C)N
InChIInChI=1S/C25H52N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)27-25(29,22-6-2)24(3,4)26/h29H,5-22,26H2,1-4H3,(H,27,28)
InChIKeyZEWCYHYFMMCNFT-UHFFFAOYSA-N
MW412.70 g/mol
LogP6.59
Rot. Bonds20

About N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide

N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide (PubChem CID 18521143) has the molecular formula C25H52N2O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide
PubChem CID18521143
Molecular FormulaC25H52N2O2
Molecular Weight412.70 g/mol
Exact Mass412.40
IUPAC NameN-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(O)(CCC)C(C)(C)N
InChIInChI=1S/C25H52N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)27-25(29,22-6-2)24(3,4)26/h29H,5-22,26H2,1-4H3,(H,27,28)
InChIKeyZEWCYHYFMMCNFT-UHFFFAOYSA-N
XLogP6.59
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 56.59
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-amino-3-ethyl-4-hydroxyheptan-4-yl)tetradecanamide
CID 88726820
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N-(1-amino-3-hydroxyhexan-3-yl)dodecanamide
CID 87068240
N-(1-amino-3-methylpentan-3-yl)nonanamide
CID 106164392
N-(3-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 18538189
2-(dodecanoylamino)pentan-2-yl-hydroxy-dimethylazanium perchlorate
CID 87087554
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459
N-(1-bromo-2-methylbutan-2-yl)nonanamide
CID 114314390
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
N-(3-methylpentan-3-yl)hexanamide
CID 90883485
N-(1-amino-2,3-dimethylbutan-2-yl)octanamide
CID 81486540
N-(1-amino-2,3-dimethylbutan-2-yl)decanamide
CID 115310393

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide?
The IUPAC name of N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide (CID 18521143) is N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide.
What is the SMILES notation for N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide?
The canonical SMILES for N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(O)(CCC)C(C)(C)N.
What is the InChIKey of N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide?
The InChIKey is ZEWCYHYFMMCNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)27-25(29,22-6-2)24(3,4)26/h29H,5-22,26H2,1-4H3,(H,27,28).
What are the key properties of N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide?
N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide has a molecular weight of 412.70 g/mol, XLogP of 6.59, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide is sourced from PubChem (CID 18521143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).