methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate

C17H18N2O4 — CID 54202890

IUPACmethyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)COc2ccccc2)c1
InChIInChI=1S/C17H18N2O4/c1-21-15-9-8-12(17(20)22-2)10-14(15)19-16(18)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,19)
InChIKeyPQMJWXDTZOXNBC-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.55
Rot. Bonds6

About methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate

methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate (PubChem CID 54202890) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
PubChem CID54202890
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)COc2ccccc2)c1
InChIInChI=1S/C17H18N2O4/c1-21-15-9-8-12(17(20)22-2)10-14(15)19-16(18)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,19)
InChIKeyPQMJWXDTZOXNBC-UHFFFAOYSA-N
XLogP2.55
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959
3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673
methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
CID 22663422
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
CID 141260182
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate (CID 54202890) is methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(/N=C(\N)COc2ccccc2)c1.
What is the InChIKey of methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate?
The InChIKey is PQMJWXDTZOXNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-15-9-8-12(17(20)22-2)10-14(15)19-16(18)11-23-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,19).
What are the key properties of methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate?
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate is sourced from PubChem (CID 54202890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).