ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate

C19H24ClN3O4 — CID 108978716

IUPACethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)Nc3ccc(Cl)cc3C)CC2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-3-27-18(26)23-10-8-22(9-11-23)17(25)19(6-7-19)16(24)21-15-5-4-14(20)12-13(15)2/h4-5,12H,3,6-11H2,1-2H3,(H,21,24)
InChIKeyKGSQRKIVNWPRAY-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.67
Rot. Bonds4

About ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108978716) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108978716
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)Nc3ccc(Cl)cc3C)CC2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-3-27-18(26)23-10-8-22(9-11-23)17(25)19(6-7-19)16(24)21-15-5-4-14(20)12-13(15)2/h4-5,12H,3,6-11H2,1-2H3,(H,21,24)
InChIKeyKGSQRKIVNWPRAY-UHFFFAOYSA-N
XLogP2.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.67
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

1-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclopropane-1-carboxamide
CID 108980445
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
N-(4-chloro-2-methylphenyl)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108978954
1-N-(4-chloro-2-methylphenyl)-1-N'-(5-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982681
N-(2,4-dichlorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971732
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
1-N'-(4-chloro-2-methylphenyl)-1-N-(3,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982777
ethyl 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108976948
N-(4-chloro-2-methylphenyl)-1-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclopropane-1-carboxamide
CID 108981162
1-N-(3-chloro-2-methylphenyl)-1-N'-(4-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108978716) is ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(C(=O)Nc3ccc(Cl)cc3C)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is KGSQRKIVNWPRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-3-27-18(26)23-10-8-22(9-11-23)17(25)19(6-7-19)16(24)21-15-5-4-14(20)12-13(15)2/h4-5,12H,3,6-11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108978716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).