2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid

C20H22N2O7 — CID 9231733

IUPAC2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N/N=C(/C)c2cccc(OCC(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7/c1-12(13-6-5-7-15(8-13)29-11-18(23)24)21-22-20(25)14-9-16(26-2)19(28-4)17(10-14)27-3/h5-10H,11H2,1-4H3,(H,22,25)(H,23,24)/b21-12-
InChIKeyMFLRASQTHFPPOP-MTJSOVHGSA-N
MW402.40 g/mol
LogP2.33
Rot. Bonds9

About 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid

2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid (PubChem CID 9231733) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
PubChem CID9231733
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
SMILESCOc1cc(C(=O)N/N=C(/C)c2cccc(OCC(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O7/c1-12(13-6-5-7-15(8-13)29-11-18(23)24)21-22-20(25)14-9-16(26-2)19(28-4)17(10-14)27-3/h5-10H,11H2,1-4H3,(H,22,25)(H,23,24)/b21-12-
InChIKeyMFLRASQTHFPPOP-MTJSOVHGSA-N
XLogP2.33
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromophenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3496724
2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9460657
2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
CID 9215286
2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
CID 8518059
2-[3-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetate
CID 9058737
3,4,5-trimethoxy-N-[(E)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6005452
2-[4-[(Z)-N-[(3,4-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9232127
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methoxybenzamide
CID 5076368
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
3,4,5-trimethoxy-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]benzamide
CID 9231843
3,5-dihydroxy-N-[(E)-1-(3-prop-2-enoxyphenyl)ethylideneamino]benzamide
CID 17126917

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid (CID 9231733) is 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid is COc1cc(C(=O)N/N=C(/C)c2cccc(OCC(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is MFLRASQTHFPPOP-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12(13-6-5-7-15(8-13)29-11-18(23)24)21-22-20(25)14-9-16(26-2)19(28-4)17(10-14)27-3/h5-10H,11H2,1-4H3,(H,22,25)(H,23,24)/b21-12-.
What are the key properties of 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 402.40 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 9231733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).