ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate

C17H23N3O6 — CID 172915198

IUPACethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(C(N)=N/N=C/c1cccc(OC)c1OC)=C(O)OCC
InChIInChI=1S/C17H23N3O6/c1-5-25-16(21)13(17(22)26-6-2)15(18)20-19-10-11-8-7-9-12(23-3)14(11)24-4/h7-10,21H,5-6H2,1-4H3,(H2,18,20)/b16-13?,19-10+
InChIKeyRIVQYYNUIYMPIL-OFVUOGCPSA-N
MW365.39 g/mol
LogP1.76
Rot. Bonds9

About ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate

ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate (PubChem CID 172915198) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
PubChem CID172915198
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nameethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(C(N)=N/N=C/c1cccc(OC)c1OC)=C(O)OCC
InChIInChI=1S/C17H23N3O6/c1-5-25-16(21)13(17(22)26-6-2)15(18)20-19-10-11-8-7-9-12(23-3)14(11)24-4/h7-10,21H,5-6H2,1-4H3,(H2,18,20)/b16-13?,19-10+
InChIKeyRIVQYYNUIYMPIL-OFVUOGCPSA-N
XLogP1.76
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 137269648
ethyl 3-ethoxy-3-hydroxy-2-[N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135506284
ethyl (Z)-2-[(Z)-N'-[(4-tert-butylphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135624244
methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
CID 110510355
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475545
ethyl 4-(2,3-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
CID 102073822
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
CID 135788588
ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135992543
2-[(2-butoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168592546
2-[(2-hexoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168590982
2-[carboxymethyl-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]amino]acetic acid
CID 110507010
ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate (CID 172915198) is ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate is CCOC(=O)C(C(N)=N/N=C/c1cccc(OC)c1OC)=C(O)OCC.
What is the InChIKey of ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
The InChIKey is RIVQYYNUIYMPIL-OFVUOGCPSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-5-25-16(21)13(17(22)26-6-2)15(18)20-19-10-11-8-7-9-12(23-3)14(11)24-4/h7-10,21H,5-6H2,1-4H3,(H2,18,20)/b16-13?,19-10+.
What are the key properties of ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate is sourced from PubChem (CID 172915198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).