[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate

C22H32N2O4 — CID 4782550

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1C
InChIInChI=1S/C22H32N2O4/c1-15-8-9-17(12-16(15)2)23-19(26)14-28-20(27)22(10-6-7-11-22)13-18(25)24-21(3,4)5/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyJIODQWZCPPNUCQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.65
Rot. Bonds6

About [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate (PubChem CID 4782550) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate
PubChem CID4782550
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1C
InChIInChI=1S/C22H32N2O4/c1-15-8-9-17(12-16(15)2)23-19(26)14-28-20(27)22(10-6-7-11-22)13-18(25)24-21(3,4)5/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyJIODQWZCPPNUCQ-UHFFFAOYSA-N
XLogP3.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate (CID 4782550) is [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate?
The InChIKey is JIODQWZCPPNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-15-8-9-17(12-16(15)2)23-19(26)14-28-20(27)22(10-6-7-11-22)13-18(25)24-21(3,4)5/h8-9,12H,6-7,10-11,13-14H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 4782550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).