(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate

C21H31NO4 — CID 3908689

IUPAC(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31NO4/c1-21(2,3)15-5-9-18(10-6-15)26-20(24)14-13-19(23)22-16-7-11-17(25-4)12-8-16/h7-8,11-12,15,18H,5-6,9-10,13-14H2,1-4H3,(H,22,23)
InChIKeyVTBXPCVTFDIDDZ-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.56
Rot. Bonds6

About (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate

(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 3908689) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID3908689
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31NO4/c1-21(2,3)15-5-9-18(10-6-15)26-20(24)14-13-19(23)22-16-7-11-17(25-4)12-8-16/h7-8,11-12,15,18H,5-6,9-10,13-14H2,1-4H3,(H,22,23)
InChIKeyVTBXPCVTFDIDDZ-UHFFFAOYSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
CID 7226930
(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2827365
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 6558451
[(1S,3R,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 7310945
(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
CID 4274500
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
4-(4-methoxyanilino)-4-oxobutanoyl chloride
CID 82041607
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
2-amino-2-cyclopropyl-N-(4-methoxyphenyl)propanamide
CID 54925277
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate (CID 3908689) is (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OC2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is VTBXPCVTFDIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-21(2,3)15-5-9-18(10-6-15)26-20(24)14-13-19(23)22-16-7-11-17(25-4)12-8-16/h7-8,11-12,15,18H,5-6,9-10,13-14H2,1-4H3,(H,22,23).
What are the key properties of (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate?
(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 361.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 3908689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).