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

C21H37N3O4 — CID 6621140

IUPACethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1
InChIInChI=1S/C21H37N3O4/c1-5-28-21(27)24-12-10-17(11-13-24)22-20(26)18(14(2)3)23-19(25)16-8-6-15(4)7-9-16/h14-18H,5-13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyODXCNSHRNZVKAK-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.69
Rot. Bonds6

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

ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate (PubChem CID 6621140) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate
PubChem CID6621140
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nameethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1
InChIInChI=1S/C21H37N3O4/c1-5-28-21(27)24-12-10-17(11-13-24)22-20(26)18(14(2)3)23-19(25)16-8-6-15(4)7-9-16/h14-18H,5-13H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyODXCNSHRNZVKAK-UHFFFAOYSA-N
XLogP2.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
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]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate (CID 6621140) is ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=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]amino]piperidine-1-carboxylate?
The InChIKey is ODXCNSHRNZVKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-5-28-21(27)24-12-10-17(11-13-24)22-20(26)18(14(2)3)23-19(25)16-8-6-15(4)7-9-16/h14-18H,5-13H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-methyl-2-[(4-methylcyclohexanecarbonyl)amino]butanoyl]amino]piperidine-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 6621140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).