ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate

C21H29N3O4 — CID 108978708

IUPACethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)Nc3c(C)cc(C)cc3C)CC2)CC1
InChIInChI=1S/C21H29N3O4/c1-5-28-20(27)24-10-8-23(9-11-24)19(26)21(6-7-21)18(25)22-17-15(3)12-14(2)13-16(17)4/h12-13H,5-11H2,1-4H3,(H,22,25)
InChIKeyHXLRTERPUXJLEY-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.63
Rot. Bonds4

About ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108978708) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108978708
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)Nc3c(C)cc(C)cc3C)CC2)CC1
InChIInChI=1S/C21H29N3O4/c1-5-28-20(27)24-10-8-23(9-11-24)19(26)21(6-7-21)18(25)22-17-15(3)12-14(2)13-16(17)4/h12-13H,5-11H2,1-4H3,(H,22,25)
InChIKeyHXLRTERPUXJLEY-UHFFFAOYSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978716
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperazine-1-carboxylate;hydrochloride
CID 3066137
N-(2-chloro-4,6-dimethylphenyl)-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973141
ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971033
ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971227
ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978680
ethyl 4-[1-(pentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978683
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108976948
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 108978529

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108978708) is ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(C(=O)Nc3c(C)cc(C)cc3C)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is HXLRTERPUXJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-5-28-20(27)24-10-8-23(9-11-24)19(26)21(6-7-21)18(25)22-17-15(3)12-14(2)13-16(17)4/h12-13H,5-11H2,1-4H3,(H,22,25).
What are the key properties of ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108978708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).