2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid

C20H22N2O7 — CID 9460657

IUPAC2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N/N=C(/C)c2ccc(OCC(=O)O)c(OC)c2)c1
InChIInChI=1S/C20H22N2O7/c1-12(13-5-6-17(18(9-13)28-4)29-11-19(23)24)21-22-20(25)14-7-15(26-2)10-16(8-14)27-3/h5-10H,11H2,1-4H3,(H,22,25)(H,23,24)/b21-12-
InChIKeyGDMYFJOPAVEPEP-MTJSOVHGSA-N
MW402.40 g/mol
LogP2.33
Rot. Bonds9

About 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 9460657) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
PubChem CID9460657
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(OC)cc(C(=O)N/N=C(/C)c2ccc(OCC(=O)O)c(OC)c2)c1
InChIInChI=1S/C20H22N2O7/c1-12(13-5-6-17(18(9-13)28-4)29-11-19(23)24)21-22-20(25)14-7-15(26-2)10-16(8-14)27-3/h5-10H,11H2,1-4H3,(H,22,25)(H,23,24)/b21-12-
InChIKeyGDMYFJOPAVEPEP-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

2-[4-[(Z)-N-[(3,4-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9232127
2-[4-[(Z)-N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9016230
2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
CID 9231733
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-3,5-dimethoxybenzamide
CID 9461201
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
3,4-dimethoxy-N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzamide
CID 6180512
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9316726
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-3,5-dimethoxybenzamide
CID 9461207
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-methoxybenzamide
CID 5076368

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid (CID 9460657) is 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid is COc1cc(OC)cc(C(=O)N/N=C(/C)c2ccc(OCC(=O)O)c(OC)c2)c1.
What is the InChIKey of 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is GDMYFJOPAVEPEP-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12(13-5-6-17(18(9-13)28-4)29-11-19(23)24)21-22-20(25)14-7-15(26-2)10-16(8-14)27-3/h5-10H,11H2,1-4H3,(H,22,25)(H,23,24)/b21-12-.
What are the key properties of 2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]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-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 9460657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).