N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide

C18H19NO4 — CID 155279314

IUPACN-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(O)c(O)c(=O)cc2C)c(C)c1
InChIInChI=1S/C18H19NO4/c1-10-4-5-13(11(2)6-10)9-19-18(23)14-8-16(21)17(22)15(20)7-12(14)3/h4-8H,9H2,1-3H3,(H,19,23)(H2,20,21,22)
InChIKeyZXYSVCWEPFYHLC-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.31
Rot. Bonds3

About N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide

N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 155279314) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID155279314
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(O)c(O)c(=O)cc2C)c(C)c1
InChIInChI=1S/C18H19NO4/c1-10-4-5-13(11(2)6-10)9-19-18(23)14-8-16(21)17(22)15(20)7-12(14)3/h4-8H,9H2,1-3H3,(H,19,23)(H2,20,21,22)
InChIKeyZXYSVCWEPFYHLC-UHFFFAOYSA-N
XLogP2.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682
N-[(2-hydroxyphenyl)methyl]-2,5-dimethylbenzamide
CID 115598856
3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide
CID 167623126
N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
CID 131976763
N-[(2,4-dimethylphenyl)methyl]-4-methoxybenzamide
CID 3289325
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
4-benzamido-N-[(2,4-dimethylphenyl)methyl]benzamide
CID 46587607
N-(2-aminoethyl)-2-(2,4-dimethylphenyl)acetamide
CID 82283351
2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 163641474
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
2-chloro-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82110635

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide (CID 155279314) is N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide is Cc1ccc(CNC(=O)c2cc(O)c(O)c(=O)cc2C)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is ZXYSVCWEPFYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-4-5-13(11(2)6-10)9-19-18(23)14-8-16(21)17(22)15(20)7-12(14)3/h4-8H,9H2,1-3H3,(H,19,23)(H2,20,21,22).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 155279314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).