[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid

C25H26N2O4 — CID 174980910

IUPAC[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid
SMILESCc1cccc(N(C(=O)O)c2cccc(N(C(=O)O)c3cccc(C)c3C)c2C)c1C
InChIInChI=1S/C25H26N2O4/c1-15-9-6-11-20(17(15)3)26(24(28)29)22-13-8-14-23(19(22)5)27(25(30)31)21-12-7-10-16(2)18(21)4/h6-14H,1-5H3,(H,28,29)(H,30,31)
InChIKeyNIDAOHUBFBDTAY-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.86
Rot. Bonds4

About [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid

[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid (PubChem CID 174980910) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid.

Molecular Properties

Compound Name[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid
PubChem CID174980910
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid
SMILESCc1cccc(N(C(=O)O)c2cccc(N(C(=O)O)c3cccc(C)c3C)c2C)c1C
InChIInChI=1S/C25H26N2O4/c1-15-9-6-11-20(17(15)3)26(24(28)29)22-13-8-14-23(19(22)5)27(25(30)31)21-12-7-10-16(2)18(21)4/h6-14H,1-5H3,(H,28,29)(H,30,31)
InChIKeyNIDAOHUBFBDTAY-UHFFFAOYSA-N
XLogP6.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tetrakis(N,N-bis(2,3-dimethylphenyl)carbamodithioate);molybdenum(4+)
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2-(N-benzyl-2,3-dimethylanilino)benzoic acid
CID 163729713
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
2-(2,3-dimethyl-N-propylanilino)acetic acid
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2-bromo-N-(2,3-dimethylphenyl)-N-methylacetamide
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CID 57351838

Frequently Asked Questions

What is the IUPAC name of [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid?
The IUPAC name of [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid (CID 174980910) is [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid.
What is the SMILES notation for [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid?
The canonical SMILES for [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid is Cc1cccc(N(C(=O)O)c2cccc(N(C(=O)O)c3cccc(C)c3C)c2C)c1C.
What is the InChIKey of [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid?
The InChIKey is NIDAOHUBFBDTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15-9-6-11-20(17(15)3)26(24(28)29)22-13-8-14-23(19(22)5)27(25(30)31)21-12-7-10-16(2)18(21)4/h6-14H,1-5H3,(H,28,29)(H,30,31).
What are the key properties of [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid?
[3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid has a molecular weight of 418.49 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-carboxy-2,3-dimethylanilino)-2-methylphenyl]-(2,3-dimethylphenyl)carbamic acid is sourced from PubChem (CID 174980910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).