methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate

C16H21NO4 — CID 163670653

IUPACmethyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate
SMILESC=C(C)CO/C(C)=C(\C(=O)OC)c1cc(OC)ccc1N
InChIInChI=1S/C16H21NO4/c1-10(2)9-21-11(3)15(16(18)20-5)13-8-12(19-4)6-7-14(13)17/h6-8H,1,9,17H2,2-5H3/b15-11-
InChIKeyJCFPLMUFAFQVHV-PTNGSMBKSA-N
MW291.35 g/mol
LogP2.77
Rot. Bonds6

About methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate

methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate (PubChem CID 163670653) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate
PubChem CID163670653
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate
SMILESC=C(C)CO/C(C)=C(\C(=O)OC)c1cc(OC)ccc1N
InChIInChI=1S/C16H21NO4/c1-10(2)9-21-11(3)15(16(18)20-5)13-8-12(19-4)6-7-14(13)17/h6-8H,1,9,17H2,2-5H3/b15-11-
InChIKeyJCFPLMUFAFQVHV-PTNGSMBKSA-N
XLogP2.77
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-amino-5-methoxyphenyl)-2-iminoacetate
CID 170602546
methyl 2-amino-5-methoxybenzoate
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propyl 2-amino-5-methoxybenzoate
CID 60837149
2-amino-5-methoxybenzamide;ethane
CID 142071126
2-amino-N-(2-amino-2-oxoethoxy)-5-methoxybenzamide
CID 112674220
2-amino-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 60954479
2-amino-5-methoxy-N-propylbenzamide
CID 60954595
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
2-amino-5-methoxy-N',N'-dimethylbenzohydrazide
CID 83012633
5-methoxy-2-(2-methylprop-2-enoxy)benzoyl fluoride
CID 177477124
2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
CID 115412506

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate?
The IUPAC name of methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate (CID 163670653) is methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate?
The canonical SMILES for methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate is C=C(C)CO/C(C)=C(\C(=O)OC)c1cc(OC)ccc1N.
What is the InChIKey of methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate?
The InChIKey is JCFPLMUFAFQVHV-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)9-21-11(3)15(16(18)20-5)13-8-12(19-4)6-7-14(13)17/h6-8H,1,9,17H2,2-5H3/b15-11-.
What are the key properties of methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate?
methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate is sourced from PubChem (CID 163670653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).