N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide

C27H30N2O3 — CID 58445787

IUPACN-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(CC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(C)c(C)c3)cc2C)cc1
InChIInChI=1S/C27H30N2O3/c1-16-6-9-21(10-7-16)12-20(5)26(31)28-23-15-25(30)24(14-19(23)4)29-27(32)22-11-8-17(2)18(3)13-22/h6-11,13-15,20,30H,12H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyVVICDVLUPBSIKC-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.70
Rot. Bonds6

About N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide

N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide (PubChem CID 58445787) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide
PubChem CID58445787
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(CC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(C)c(C)c3)cc2C)cc1
InChIInChI=1S/C27H30N2O3/c1-16-6-9-21(10-7-16)12-20(5)26(31)28-23-15-25(30)24(14-19(23)4)29-27(32)22-11-8-17(2)18(3)13-22/h6-11,13-15,20,30H,12H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyVVICDVLUPBSIKC-UHFFFAOYSA-N
XLogP5.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodo-2,5-dimethylphenyl)-3,4-dimethylbenzamide
CID 1297117
N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide
CID 167065379
3-(3,4-dihydroxyphenyl)-N-(3,4-dimethylphenyl)-2-methylpropanamide
CID 84578297
3,4-dimethyl-N-(4-methylphenyl)benzamide
CID 3950718
3-(3,4-dihydroxyphenyl)-N-(4-hydroxy-2-methylphenyl)-2-methylpropanamide
CID 84578793
N-[4-[(3-bromo-2-methylpropanoyl)amino]-5-chloro-2-hydroxyphenyl]-3,4-dichlorobenzamide
CID 21343973
N-[4-(hydroxymethyl)phenyl]-3,4-dimethylbenzamide
CID 64793175
3,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 94195982
4-(aminomethyl)-N-(2,4,5-trimethylphenyl)benzamide
CID 115161218
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-(2,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 4681901
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-methylbenzamide
CID 706309

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide (CID 58445787) is N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide is Cc1ccc(CC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(C)c(C)c3)cc2C)cc1.
What is the InChIKey of N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide?
The InChIKey is VVICDVLUPBSIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-16-6-9-21(10-7-16)12-20(5)26(31)28-23-15-25(30)24(14-19(23)4)29-27(32)22-11-8-17(2)18(3)13-22/h6-11,13-15,20,30H,12H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide?
N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide has a molecular weight of 430.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 58445787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).