N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide

C26H46N2O3 — CID 21069646

IUPACN-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide
SMILESCCCCCCCCCCCC(CC(=O)NC(CO)CCCN)OCc1ccccc1
InChIInChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-13-18-25(31-22-23-15-11-10-12-16-23)20-26(30)28-24(21-29)17-14-19-27/h10-12,15-16,24-25,29H,2-9,13-14,17-22,27H2,1H3,(H,28,30)
InChIKeyIGPABHSEKYCFIS-UHFFFAOYSA-N
MW434.67 g/mol
LogP5.10
Rot. Bonds20

About N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide

N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide (PubChem CID 21069646) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide.

Molecular Properties

Compound NameN-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide
PubChem CID21069646
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC NameN-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide
SMILESCCCCCCCCCCCC(CC(=O)NC(CO)CCCN)OCc1ccccc1
InChIInChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-13-18-25(31-22-23-15-11-10-12-16-23)20-26(30)28-24(21-29)17-14-19-27/h10-12,15-16,24-25,29H,2-9,13-14,17-22,27H2,1H3,(H,28,30)
InChIKeyIGPABHSEKYCFIS-UHFFFAOYSA-N
XLogP5.10
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide?
The IUPAC name of N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide (CID 21069646) is N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide.
What is the SMILES notation for N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide?
The canonical SMILES for N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide is CCCCCCCCCCCC(CC(=O)NC(CO)CCCN)OCc1ccccc1.
What is the InChIKey of N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide?
The InChIKey is IGPABHSEKYCFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-2-3-4-5-6-7-8-9-13-18-25(31-22-23-15-11-10-12-16-23)20-26(30)28-24(21-29)17-14-19-27/h10-12,15-16,24-25,29H,2-9,13-14,17-22,27H2,1H3,(H,28,30).
What are the key properties of N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide?
N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide has a molecular weight of 434.67 g/mol, XLogP of 5.10, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide is sourced from PubChem (CID 21069646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).