benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate

C30H39NO5 — CID 162645684

IUPACbenzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C30H39NO5/c1-2-3-4-5-11-20-35-28-17-16-25(26-14-9-10-15-27(26)28)18-19-30(22-32,23-33)31-29(34)36-21-24-12-7-6-8-13-24/h6-10,12-17,32-33H,2-5,11,18-23H2,1H3,(H,31,34)
InChIKeyKGJNXZYJKCRLSR-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.77
Rot. Bonds15

About benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate

benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate (PubChem CID 162645684) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
PubChem CID162645684
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Namebenzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C30H39NO5/c1-2-3-4-5-11-20-35-28-17-16-25(26-14-9-10-15-27(26)28)18-19-30(22-32,23-33)31-29(34)36-21-24-12-7-6-8-13-24/h6-10,12-17,32-33H,2-5,11,18-23H2,1H3,(H,31,34)
InChIKeyKGJNXZYJKCRLSR-UHFFFAOYSA-N
XLogP5.77
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-[7-(3-methoxyphenyl)-6,6-dimethyl-7H-chromeno[3,2-c]chromen-9-yl]propan-2-yl]carbamate
CID 145964668
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 162657430
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-methoxynaphthalen-1-yl)butan-2-yl]acetamide
CID 141409921
tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
CID 162645123
(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide
CID 162646815
N-[4-[4-[(4-butylphenyl)methoxy]naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 162656277
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide
CID 162661268
butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
CID 162665215
N-[4-[4-(4-butylphenoxy)naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 162668746
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]octanamide
CID 162669550
tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate
CID 23078147
[1,1-bis(hydroxymethyl)-3-(4-octyloxy-3-trifluoromethylphenyl)propyl]carbamic Acid t-butyl Ester
CID 57704527

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate (CID 162645684) is benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate is CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The InChIKey is KGJNXZYJKCRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-2-3-4-5-11-20-35-28-17-16-25(26-14-9-10-15-27(26)28)18-19-30(22-32,23-33)31-29(34)36-21-24-12-7-6-8-13-24/h6-10,12-17,32-33H,2-5,11,18-23H2,1H3,(H,31,34).
What are the key properties of benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate has a molecular weight of 493.64 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate is sourced from PubChem (CID 162645684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).