ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate

C21H26N2O4 — CID 154448739

IUPACethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)c(/N=C(\N)C(CCOC)c2ccccc2)c1
InChIInChI=1S/C21H26N2O4/c1-4-27-21(24)16-10-11-19(26-3)18(14-16)23-20(22)17(12-13-25-2)15-8-6-5-7-9-15/h5-11,14,17H,4,12-13H2,1-3H3,(H2,22,23)
InChIKeyDDDRIGQSLLORAP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.68
Rot. Bonds9

About ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate

ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate (PubChem CID 154448739) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
PubChem CID154448739
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)c(/N=C(\N)C(CCOC)c2ccccc2)c1
InChIInChI=1S/C21H26N2O4/c1-4-27-21(24)16-10-11-19(26-3)18(14-16)23-20(22)17(12-13-25-2)15-8-6-5-7-9-15/h5-11,14,17H,4,12-13H2,1-3H3,(H2,22,23)
InChIKeyDDDRIGQSLLORAP-UHFFFAOYSA-N
XLogP3.68
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.68
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-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
CID 22663422
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558706
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 3-azido-4-(1-phenylethylamino)benzoate
CID 169325453
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
ethyl 4-[methoxy(phenyl)methoxy]benzoate
CID 174429075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
The IUPAC name of ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate (CID 154448739) is ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate.
What is the SMILES notation for ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
The canonical SMILES for ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate is CCOC(=O)c1ccc(OC)c(/N=C(\N)C(CCOC)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
The InChIKey is DDDRIGQSLLORAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-27-21(24)16-10-11-19(26-3)18(14-16)23-20(22)17(12-13-25-2)15-8-6-5-7-9-15/h5-11,14,17H,4,12-13H2,1-3H3,(H2,22,23).
What are the key properties of ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate has a molecular weight of 370.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate is sourced from PubChem (CID 154448739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).