3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid

C19H21NO4 — CID 167861012

IUPAC3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1C(C)C
InChIInChI=1S/C19H21NO4/c1-12(2)16-10-14(7-8-17(16)24-3)18(21)20-11-13-5-4-6-15(9-13)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJAGIRZSWXYXXDJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.45
Rot. Bonds6

About 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid

3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid (PubChem CID 167861012) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
PubChem CID167861012
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1C(C)C
InChIInChI=1S/C19H21NO4/c1-12(2)16-10-14(7-8-17(16)24-3)18(21)20-11-13-5-4-6-15(9-13)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJAGIRZSWXYXXDJ-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
1-N,3-N-bis[(3-chlorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71608078
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid (CID 167861012) is 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid is COc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1C(C)C.
What is the InChIKey of 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid?
The InChIKey is JAGIRZSWXYXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(2)16-10-14(7-8-17(16)24-3)18(21)20-11-13-5-4-6-15(9-13)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid?
3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 167861012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).