2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid

C24H22N2O5 — CID 8518059

IUPAC2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N/NC(=O)c1ccc(COc2ccccc2)cc1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C24H22N2O5/c1-17(20-6-5-9-22(14-20)31-16-23(27)28)25-26-24(29)19-12-10-18(11-13-19)15-30-21-7-3-2-4-8-21/h2-14H,15-16H2,1H3,(H,26,29)(H,27,28)/b25-17-
InChIKeyRWHWKAZVRLPTRX-UQQQWYQISA-N
MW418.45 g/mol
LogP3.88
Rot. Bonds9

About 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid

2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid (PubChem CID 8518059) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
PubChem CID8518059
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N/NC(=O)c1ccc(COc2ccccc2)cc1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C24H22N2O5/c1-17(20-6-5-9-22(14-20)31-16-23(27)28)25-26-24(29)19-12-10-18(11-13-19)15-30-21-7-3-2-4-8-21/h2-14H,15-16H2,1H3,(H,26,29)(H,27,28)/b25-17-
InChIKeyRWHWKAZVRLPTRX-UQQQWYQISA-N
XLogP3.88
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
CID 9215286
2-[3-[(Z)-N-benzamido-C-methylcarbonimidoyl]phenoxy]acetate
CID 9058737
2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
CID 9231733
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030
N-(pentan-3-ylideneamino)-4-(phenoxymethyl)benzamide
CID 8518193
3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3578463
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
N-[(E)-1-(3-fluorophenyl)ethylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 18285959
N-[1-(2-hydroxyphenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933076
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
N-[(Z)-1-[4-(2-anilino-2-oxoethoxy)phenyl]ethylideneamino]benzamide
CID 9058750
2-[4-[(Z)-N-[(3,4-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9232127

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid (CID 8518059) is 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid is C/C(=N/NC(=O)c1ccc(COc2ccccc2)cc1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is RWHWKAZVRLPTRX-UQQQWYQISA-N. The full InChI is InChI=1S/C24H22N2O5/c1-17(20-6-5-9-22(14-20)31-16-23(27)28)25-26-24(29)19-12-10-18(11-13-19)15-30-21-7-3-2-4-8-21/h2-14H,15-16H2,1H3,(H,26,29)(H,27,28)/b25-17-.
What are the key properties of 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid?
2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 8518059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).