4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide

C21H27NO4 — CID 57177455

IUPAC4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide
SMILESCCCCCOc1cc(C(=O)NCCc2ccc(O)cc2)ccc1CO
InChIInChI=1S/C21H27NO4/c1-2-3-4-13-26-20-14-17(7-8-18(20)15-23)21(25)22-12-11-16-5-9-19(24)10-6-16/h5-10,14,23-24H,2-4,11-13,15H2,1H3,(H,22,25)
InChIKeyPKPVGDAYMXUKCY-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.43
Rot. Bonds10

About 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide

4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide (PubChem CID 57177455) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide
PubChem CID57177455
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide
SMILESCCCCCOc1cc(C(=O)NCCc2ccc(O)cc2)ccc1CO
InChIInChI=1S/C21H27NO4/c1-2-3-4-13-26-20-14-17(7-8-18(20)15-23)21(25)22-12-11-16-5-9-19(24)10-6-16/h5-10,14,23-24H,2-4,11-13,15H2,1H3,(H,22,25)
InChIKeyPKPVGDAYMXUKCY-UHFFFAOYSA-N
XLogP3.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.43
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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Related Compounds

2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
N-decyl-4-hydroxybenzamide
CID 15277871
3-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzamide
CID 61017535
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide?
The IUPAC name of 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide (CID 57177455) is 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide is CCCCCOc1cc(C(=O)NCCc2ccc(O)cc2)ccc1CO.
What is the InChIKey of 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide?
The InChIKey is PKPVGDAYMXUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-3-4-13-26-20-14-17(7-8-18(20)15-23)21(25)22-12-11-16-5-9-19(24)10-6-16/h5-10,14,23-24H,2-4,11-13,15H2,1H3,(H,22,25).
What are the key properties of 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide?
4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide has a molecular weight of 357.45 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[2-(4-hydroxyphenyl)ethyl]-3-pentoxybenzamide is sourced from PubChem (CID 57177455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).