N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide

C30H39NO3 — CID 162654839

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C30H39NO3/c1-2-3-4-5-6-8-13-24-18-19-25(28-17-12-11-16-27(24)28)20-21-30(22-32,23-33)31-29(34)26-14-9-7-10-15-26/h7,9-12,14-19,32-33H,2-6,8,13,20-23H2,1H3,(H,31,34)
InChIKeyBUZIKRGUJIWWRV-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.83
Rot. Bonds14

About N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide (PubChem CID 162654839) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide
PubChem CID162654839
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C30H39NO3/c1-2-3-4-5-6-8-13-24-18-19-25(28-17-12-11-16-27(24)28)20-21-30(22-32,23-33)31-29(34)26-14-9-7-10-15-26/h7,9-12,14-19,32-33H,2-6,8,13,20-23H2,1H3,(H,31,34)
InChIKeyBUZIKRGUJIWWRV-UHFFFAOYSA-N
XLogP5.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide (CID 162654839) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide is CCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide?
The InChIKey is BUZIKRGUJIWWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO3/c1-2-3-4-5-6-8-13-24-18-19-25(28-17-12-11-16-27(24)28)20-21-30(22-32,23-33)31-29(34)26-14-9-7-10-15-26/h7,9-12,14-19,32-33H,2-6,8,13,20-23H2,1H3,(H,31,34).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide has a molecular weight of 461.65 g/mol, XLogP of 5.83, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylnaphthalen-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 162654839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).