2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate

C24H30N3O8- — CID 22040222

IUPAC2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
SMILESCCOc1cc(OC(C)(C)C(=O)[O-])c(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)OC)cc1OCC
InChIInChI=1S/C24H31N3O8/c1-6-33-18-12-16(17(13-19(18)34-7-2)35-24(3,4)23(29)30)20(22(28)32-5)26-15-10-8-14(9-11-15)21(25)27-31/h8-13,20,26,31H,6-7H2,1-5H3,(H2,25,27)(H,29,30)/p-1
InChIKeyQFRFNZRQABKETR-UHFFFAOYSA-M
MW488.52 g/mol
LogP1.81
Rot. Bonds12

About 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate

2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate (PubChem CID 22040222) has the molecular formula C24H30N3O8- and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
PubChem CID22040222
Molecular FormulaC24H30N3O8-
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
SMILESCCOc1cc(OC(C)(C)C(=O)[O-])c(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)OC)cc1OCC
InChIInChI=1S/C24H31N3O8/c1-6-33-18-12-16(17(13-19(18)34-7-2)35-24(3,4)23(29)30)20(22(28)32-5)26-15-10-8-14(9-11-15)21(25)27-31/h8-13,20,26,31H,6-7H2,1-5H3,(H2,25,27)(H,29,30)/p-1
InChIKeyQFRFNZRQABKETR-UHFFFAOYSA-M
XLogP1.81
TPSA164.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90942637
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate (CID 22040222) is 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate is CCOc1cc(OC(C)(C)C(=O)[O-])c(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)OC)cc1OCC.
What is the InChIKey of 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate?
The InChIKey is QFRFNZRQABKETR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N3O8/c1-6-33-18-12-16(17(13-19(18)34-7-2)35-24(3,4)23(29)30)20(22(28)32-5)26-15-10-8-14(9-11-15)21(25)27-31/h8-13,20,26,31H,6-7H2,1-5H3,(H2,25,27)(H,29,30)/p-1.
What are the key properties of 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate?
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate has a molecular weight of 488.52 g/mol, XLogP of 1.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22040222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).