ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate

C20H35N3O4 — CID 3241156

IUPACethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1
InChIInChI=1S/C20H35N3O4/c1-5-27-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)16-8-6-15(4)7-9-16/h14-17H,5-13H2,1-4H3,(H,21,24)
InChIKeyGISOCCAWTGNGLB-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate

ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate (PubChem CID 3241156) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate
PubChem CID3241156
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Nameethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1
InChIInChI=1S/C20H35N3O4/c1-5-27-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)16-8-6-15(4)7-9-16/h14-17H,5-13H2,1-4H3,(H,21,24)
InChIKeyGISOCCAWTGNGLB-UHFFFAOYSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate (CID 3241156) is ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1.
What is the InChIKey of ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate?
The InChIKey is GISOCCAWTGNGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-5-27-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)16-8-6-15(4)7-9-16/h14-17H,5-13H2,1-4H3,(H,21,24).
What are the key properties of ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate?
ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3241156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).