(4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate

C17H22BrNO3 — CID 1270853

IUPAC(4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate
SMILESCC1CCC(OC(=O)CCC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrNO3/c1-12-2-8-15(9-3-12)22-17(21)11-10-16(20)19-14-6-4-13(18)5-7-14/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyHMCNXCGEOPTOKH-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.29
Rot. Bonds5

About (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate

(4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate (PubChem CID 1270853) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate
PubChem CID1270853
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name(4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate
SMILESCC1CCC(OC(=O)CCC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrNO3/c1-12-2-8-15(9-3-12)22-17(21)11-10-16(20)19-14-6-4-13(18)5-7-14/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyHMCNXCGEOPTOKH-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate?
The IUPAC name of (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate (CID 1270853) is (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate?
The canonical SMILES for (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate is CC1CCC(OC(=O)CCC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate?
The InChIKey is HMCNXCGEOPTOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-12-2-8-15(9-3-12)22-17(21)11-10-16(20)19-14-6-4-13(18)5-7-14/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate?
(4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate has a molecular weight of 368.27 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-(4-bromoanilino)-4-oxobutanoate is sourced from PubChem (CID 1270853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).