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

C20H24N2O4 — CID 22663422

IUPACmethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
SMILESCOCCC(/C(N)=N/c1cc(C(=O)OC)ccc1OC)c1ccccc1
InChIInChI=1S/C20H24N2O4/c1-24-12-11-16(14-7-5-4-6-8-14)19(21)22-17-13-15(20(23)26-3)9-10-18(17)25-2/h4-10,13,16H,11-12H2,1-3H3,(H2,21,22)
InChIKeyGQKNZWDAPOADRJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.29
Rot. Bonds8

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

methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate (PubChem CID 22663422) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
PubChem CID22663422
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
SMILESCOCCC(/C(N)=N/c1cc(C(=O)OC)ccc1OC)c1ccccc1
InChIInChI=1S/C20H24N2O4/c1-24-12-11-16(14-7-5-4-6-8-14)19(21)22-17-13-15(20(23)26-3)9-10-18(17)25-2/h4-10,13,16H,11-12H2,1-3H3,(H2,21,22)
InChIKeyGQKNZWDAPOADRJ-UHFFFAOYSA-N
XLogP3.29
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.29
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

ethyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
CID 154448739
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
CID 141260182
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride
CID 141260181

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate (CID 22663422) is methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate is COCCC(/C(N)=N/c1cc(C(=O)OC)ccc1OC)c1ccccc1.
What is the InChIKey of methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
The InChIKey is GQKNZWDAPOADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-24-12-11-16(14-7-5-4-6-8-14)19(21)22-17-13-15(20(23)26-3)9-10-18(17)25-2/h4-10,13,16H,11-12H2,1-3H3,(H2,21,22).
What are the key properties of methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate?
methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate has a molecular weight of 356.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate is sourced from PubChem (CID 22663422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).