ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate

C17H21NO3 — CID 143535524

IUPACethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)CCC(c2ccc(OC)cc2)=C1C
InChIInChI=1S/C17H21NO3/c1-4-21-17(19)16-11(2)14(9-10-15(16)18)12-5-7-13(20-3)8-6-12/h5-8H,4,9-10,18H2,1-3H3
InChIKeyVDFWYTOJICSHCN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate

ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 143535524) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID143535524
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)CCC(c2ccc(OC)cc2)=C1C
InChIInChI=1S/C17H21NO3/c1-4-21-17(19)16-11(2)14(9-10-15(16)18)12-5-7-13(20-3)8-6-12/h5-8H,4,9-10,18H2,1-3H3
InChIKeyVDFWYTOJICSHCN-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate (CID 143535524) is ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C(N)CCC(c2ccc(OC)cc2)=C1C.
What is the InChIKey of ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is VDFWYTOJICSHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-17(19)16-11(2)14(9-10-15(16)18)12-5-7-13(20-3)8-6-12/h5-8H,4,9-10,18H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate?
ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-methoxyphenyl)-6-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143535524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).