methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate

C16H22N2O3 — CID 170908435

IUPACmethyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(NC2=CC(=O)CC(C)(C)C2)C(N)C=C1
InChIInChI=1S/C16H22N2O3/c1-16(2)8-11(7-12(19)9-16)18-14-6-10(15(20)21-3)4-5-13(14)17/h4-7,13-14,18H,8-9,17H2,1-3H3
InChIKeyHXPRBZOKCIADNU-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.21
Rot. Bonds3

About methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate

methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 170908435) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate
PubChem CID170908435
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(NC2=CC(=O)CC(C)(C)C2)C(N)C=C1
InChIInChI=1S/C16H22N2O3/c1-16(2)8-11(7-12(19)9-16)18-14-6-10(15(20)21-3)4-5-13(14)17/h4-7,13-14,18H,8-9,17H2,1-3H3
InChIKeyHXPRBZOKCIADNU-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate (CID 170908435) is methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(NC2=CC(=O)CC(C)(C)C2)C(N)C=C1.
What is the InChIKey of methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is HXPRBZOKCIADNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)8-11(7-12(19)9-16)18-14-6-10(15(20)21-3)4-5-13(14)17/h4-7,13-14,18H,8-9,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate?
methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 170908435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).