2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid

C17H18N2O5 — CID 46999868

IUPAC2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid
SMILESCOc1cc(CNC(=O)c2cccc(NCC(=O)O)c2)ccc1O
InChIInChI=1S/C17H18N2O5/c1-24-15-7-11(5-6-14(15)20)9-19-17(23)12-3-2-4-13(8-12)18-10-16(21)22/h2-8,18,20H,9-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyWJJGBWSJKVETDZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.83
Rot. Bonds7

About 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid

2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid (PubChem CID 46999868) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid
PubChem CID46999868
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid
SMILESCOc1cc(CNC(=O)c2cccc(NCC(=O)O)c2)ccc1O
InChIInChI=1S/C17H18N2O5/c1-24-15-7-11(5-6-14(15)20)9-19-17(23)12-3-2-4-13(8-12)18-10-16(21)22/h2-8,18,20H,9-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyWJJGBWSJKVETDZ-UHFFFAOYSA-N
XLogP1.83
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
CID 74233285
N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxybenzamide
CID 43397926
N-[(3,4-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 38001059
2-[[2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetyl]amino]acetic acid
CID 82364245
3-(carbamoylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 9470765
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
N-[(3-amino-4-methoxyphenyl)methyl]-3-hydroxybenzamide
CID 60971357
2-ethylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 51091782
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
1-N-butyl-3-N-[(3,4-dimethoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051107

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid?
The IUPAC name of 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid (CID 46999868) is 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid is COc1cc(CNC(=O)c2cccc(NCC(=O)O)c2)ccc1O.
What is the InChIKey of 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid?
The InChIKey is WJJGBWSJKVETDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-24-15-7-11(5-6-14(15)20)9-19-17(23)12-3-2-4-13(8-12)18-10-16(21)22/h2-8,18,20H,9-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid?
2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid has a molecular weight of 330.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid is sourced from PubChem (CID 46999868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).