(4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate

C21H31NO3 — CID 690643

IUPAC(4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H31NO3/c1-15-7-5-6-8-18(15)22-19(23)13-14-20(24)25-17-11-9-16(10-12-17)21(2,3)4/h5-8,16-17H,9-14H2,1-4H3,(H,22,23)
InChIKeyCPCAVNVVWOHDKW-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.86
Rot. Bonds5

About (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate

(4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate (PubChem CID 690643) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate
PubChem CID690643
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H31NO3/c1-15-7-5-6-8-18(15)22-19(23)13-14-20(24)25-17-11-9-16(10-12-17)21(2,3)4/h5-8,16-17H,9-14H2,1-4H3,(H,22,23)
InChIKeyCPCAVNVVWOHDKW-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate (CID 690643) is (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate is Cc1ccccc1NC(=O)CCC(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate?
The InChIKey is CPCAVNVVWOHDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15-7-5-6-8-18(15)22-19(23)13-14-20(24)25-17-11-9-16(10-12-17)21(2,3)4/h5-8,16-17H,9-14H2,1-4H3,(H,22,23).
What are the key properties of (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate?
(4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate has a molecular weight of 345.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-(2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 690643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).