4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid

C32H32N2O6 — CID 123770692

IUPAC4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid
SMILESCc1cccc(CCNC(=O)c2ccc(C(=O)O)c3c(C(O)NCCc4cccc(C)c4)ccc(C(=O)O)c23)c1
InChIInChI=1S/C32H32N2O6/c1-19-5-3-7-21(17-19)13-15-33-29(35)23-9-11-26(32(39)40)28-24(10-12-25(27(23)28)31(37)38)30(36)34-16-14-22-8-4-6-20(2)18-22/h3-12,17-18,29,33,35H,13-16H2,1-2H3,(H,34,36)(H,37,38)(H,39,40)
InChIKeyWBGOTWFHACHTHZ-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.65
Rot. Bonds11

About 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid

4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid (PubChem CID 123770692) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid
PubChem CID123770692
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid
SMILESCc1cccc(CCNC(=O)c2ccc(C(=O)O)c3c(C(O)NCCc4cccc(C)c4)ccc(C(=O)O)c23)c1
InChIInChI=1S/C32H32N2O6/c1-19-5-3-7-21(17-19)13-15-33-29(35)23-9-11-26(32(39)40)28-24(10-12-25(27(23)28)31(37)38)30(36)34-16-14-22-8-4-6-20(2)18-22/h3-12,17-18,29,33,35H,13-16H2,1-2H3,(H,34,36)(H,37,38)(H,39,40)
InChIKeyWBGOTWFHACHTHZ-UHFFFAOYSA-N
XLogP4.65
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid 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

2-bromo-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62315224
4-formyl-5,8-bis(2-phenylethylcarbamoyl)naphthalene-1-carboxylic acid
CID 88871086
2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
CID 107028207
2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292
4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 123701745
3-hydroxy-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313945
2-iodo-4-methyl-N-(2-phenylethyl)benzamide
CID 100523119
2-iodo-4-methyl-N-[3-(3-methylphenyl)propyl]benzamide
CID 100526826
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62314649
3-amino-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313883
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid?
The IUPAC name of 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid (CID 123770692) is 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid.
What is the SMILES notation for 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid?
The canonical SMILES for 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid is Cc1cccc(CCNC(=O)c2ccc(C(=O)O)c3c(C(O)NCCc4cccc(C)c4)ccc(C(=O)O)c23)c1.
What is the InChIKey of 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid?
The InChIKey is WBGOTWFHACHTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-19-5-3-7-21(17-19)13-15-33-29(35)23-9-11-26(32(39)40)28-24(10-12-25(27(23)28)31(37)38)30(36)34-16-14-22-8-4-6-20(2)18-22/h3-12,17-18,29,33,35H,13-16H2,1-2H3,(H,34,36)(H,37,38)(H,39,40).
What are the key properties of 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid?
4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 4.65, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[2-(3-methylphenyl)ethylamino]methyl]-8-[2-(3-methylphenyl)ethylcarbamoyl]naphthalene-1,5-dicarboxylic acid is sourced from PubChem (CID 123770692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).