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

C20H22N2O5 — CID 9215286

IUPAC2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N/NC(=O)c1ccc(OC(C)C)cc1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C20H22N2O5/c1-13(2)27-17-9-7-15(8-10-17)20(25)22-21-14(3)16-5-4-6-18(11-16)26-12-19(23)24/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,24)/b21-14-
InChIKeyMWXODEYUYCWSPB-STZFKDTASA-N
MW370.41 g/mol
LogP3.09
Rot. Bonds8

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

2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid (PubChem CID 9215286) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
PubChem CID9215286
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N/NC(=O)c1ccc(OC(C)C)cc1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C20H22N2O5/c1-13(2)27-17-9-7-15(8-10-17)20(25)22-21-14(3)16-5-4-6-18(11-16)26-12-19(23)24/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,24)/b21-14-
InChIKeyMWXODEYUYCWSPB-STZFKDTASA-N
XLogP3.09
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.09
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-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
CID 8518059
N-[(Z)-1-phenylethylideneamino]-4-propan-2-yloxybenzamide
CID 9215513
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-propan-2-yloxybenzamide
CID 9215676
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
2-[2-[(Z)-[(4-propan-2-yloxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9215631
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-4-propan-2-yloxybenzamide
CID 9215396
4-(2-methylpropoxy)-N-(1-phenylethylideneamino)benzamide
CID 4929975
N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-4-propan-2-yloxybenzamide
CID 8826557
2-[4-[(Z)-N-[(3,4-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9232127
4-propan-2-yloxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 9215537
3,4,5-trimethoxy-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]benzamide
CID 9231843

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid (CID 9215286) is 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid is C/C(=N/NC(=O)c1ccc(OC(C)C)cc1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is MWXODEYUYCWSPB-STZFKDTASA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(2)27-17-9-7-15(8-10-17)20(25)22-21-14(3)16-5-4-6-18(11-16)26-12-19(23)24/h4-11,13H,12H2,1-3H3,(H,22,25)(H,23,24)/b21-14-.
What are the key properties of 2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid?
2-[3-[(Z)-C-methyl-N-[(4-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 370.41 g/mol, XLogP of 3.09, 8 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-propan-2-yloxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 9215286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).