methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate

C17H27NO2 — CID 167456529

IUPACmethyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC2=CCCC=C2C(C)C)CC1
InChIInChI=1S/C17H27NO2/c1-12(2)15-6-4-5-7-16(15)18-14-10-8-13(9-11-14)17(19)20-3/h6-7,12-14,18H,4-5,8-11H2,1-3H3
InChIKeyDSEQZRYCWZTLBZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.57
Rot. Bonds4

About methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate

methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate (PubChem CID 167456529) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate
PubChem CID167456529
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC2=CCCC=C2C(C)C)CC1
InChIInChI=1S/C17H27NO2/c1-12(2)15-6-4-5-7-16(15)18-14-10-8-13(9-11-14)17(19)20-3/h6-7,12-14,18H,4-5,8-11H2,1-3H3
InChIKeyDSEQZRYCWZTLBZ-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate (CID 167456529) is methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC2=CCCC=C2C(C)C)CC1.
What is the InChIKey of methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is DSEQZRYCWZTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)15-6-4-5-7-16(15)18-14-10-8-13(9-11-14)17(19)20-3/h6-7,12-14,18H,4-5,8-11H2,1-3H3.
What are the key properties of methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate?
methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-propan-2-ylcyclohexa-1,5-dien-1-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 167456529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).