4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide

C40H50N2O5 — CID 22947450

IUPAC4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccc(C)cc2N(C)C(C)=O)c2ccccc2c1O
InChIInChI=1S/C40H50N2O5/c1-6-7-8-9-10-11-12-13-14-17-24-46-36-22-20-28(2)25-34(36)41-40(45)33-27-38(31-18-15-16-19-32(31)39(33)44)47-37-23-21-29(3)26-35(37)42(5)30(4)43/h15-16,18-23,25-27,44H,6-14,17,24H2,1-5H3,(H,41,45)
InChIKeyGNMUTLYFUQDPJA-UHFFFAOYSA-N
MW638.85 g/mol
LogP10.49
Rot. Bonds17

About 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide

4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide (PubChem CID 22947450) has the molecular formula C40H50N2O5 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
PubChem CID22947450
Molecular FormulaC40H50N2O5
Molecular Weight638.85 g/mol
Exact Mass638.37
IUPAC Name4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccc(C)cc2N(C)C(C)=O)c2ccccc2c1O
InChIInChI=1S/C40H50N2O5/c1-6-7-8-9-10-11-12-13-14-17-24-46-36-22-20-28(2)25-34(36)41-40(45)33-27-38(31-18-15-16-19-32(31)39(33)44)47-37-23-21-29(3)26-35(37)42(5)30(4)43/h15-16,18-23,25-27,44H,6-14,17,24H2,1-5H3,(H,41,45)
InChIKeyGNMUTLYFUQDPJA-UHFFFAOYSA-N
XLogP10.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947457
4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-1-hydroxynaphthalene-2-carboxamide
CID 23383018
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
4-[2-[[acetyl(methyl)amino]methyl]-4-methylphenoxy]-1-hydroxy-N-methylnaphthalene-2-carboxamide
CID 20670781
4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
CID 43834944
4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate
CID 91523631
[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 23558006
3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
4-hexoxy-1-methyl-N-phenylnaphthalene-2-carboxamide
CID 71169812

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide (CID 22947450) is 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccc(C)cc2N(C)C(C)=O)c2ccccc2c1O.
What is the InChIKey of 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is GNMUTLYFUQDPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O5/c1-6-7-8-9-10-11-12-13-14-17-24-46-36-22-20-28(2)25-34(36)41-40(45)33-27-38(31-18-15-16-19-32(31)39(33)44)47-37-23-21-29(3)26-35(37)42(5)30(4)43/h15-16,18-23,25-27,44H,6-14,17,24H2,1-5H3,(H,41,45).
What are the key properties of 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 638.85 g/mol, XLogP of 10.49, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 22947450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).