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

C39H48N2O5 — CID 22947457

IUPAC4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccccc2N(C)C(C)=O)c2ccccc2c1O
InChIInChI=1S/C39H48N2O5/c1-5-6-7-8-9-10-11-12-13-18-25-45-35-24-23-28(2)26-33(35)40-39(44)32-27-37(30-19-14-15-20-31(30)38(32)43)46-36-22-17-16-21-34(36)41(4)29(3)42/h14-17,19-24,26-27,43H,5-13,18,25H2,1-4H3,(H,40,44)
InChIKeyDAULDRBUQWOSJM-UHFFFAOYSA-N
MW624.82 g/mol
LogP10.18
Rot. Bonds17

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

4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide (PubChem CID 22947457) has the molecular formula C39H48N2O5 and a molecular weight of 624.82 g/mol. Its IUPAC name is 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
PubChem CID22947457
Molecular FormulaC39H48N2O5
Molecular Weight624.82 g/mol
Exact Mass624.36
IUPAC Name4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccccc2N(C)C(C)=O)c2ccccc2c1O
InChIInChI=1S/C39H48N2O5/c1-5-6-7-8-9-10-11-12-13-18-25-45-35-24-23-28(2)26-33(35)40-39(44)32-27-37(30-19-14-15-20-31(30)38(32)43)46-36-22-17-16-21-34(36)41(4)29(3)42/h14-17,19-24,26-27,43H,5-13,18,25H2,1-4H3,(H,40,44)
InChIKeyDAULDRBUQWOSJM-UHFFFAOYSA-N
XLogP10.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 510.18
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]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947450
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
3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
CID 43834944
[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 23558006
5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide
CID 22962188
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide (CID 22947457) is 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccccc2N(C)C(C)=O)c2ccccc2c1O.
What is the InChIKey of 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is DAULDRBUQWOSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O5/c1-5-6-7-8-9-10-11-12-13-18-25-45-35-24-23-28(2)26-33(35)40-39(44)32-27-37(30-19-14-15-20-31(30)38(32)43)46-36-22-17-16-21-34(36)41(4)29(3)42/h14-17,19-24,26-27,43H,5-13,18,25H2,1-4H3,(H,40,44).
What are the key properties of 4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide?
4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 624.82 g/mol, XLogP of 10.18, 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]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 22947457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).