methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate

C18H30N4O3 — CID 78900339

IUPACmethyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C)C(=O)N(C)C2(C#N)CCC(C)CC2)CC1
InChIInChI=1S/C18H30N4O3/c1-14-5-7-18(13-19,8-6-14)20(3)16(23)15(2)21-9-11-22(12-10-21)17(24)25-4/h14-15H,5-12H2,1-4H3
InChIKeyDBSQYIAVMWDIJB-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.69
Rot. Bonds3

About methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate

methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 78900339) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID78900339
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Namemethyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C)C(=O)N(C)C2(C#N)CCC(C)CC2)CC1
InChIInChI=1S/C18H30N4O3/c1-14-5-7-18(13-19,8-6-14)20(3)16(23)15(2)21-9-11-22(12-10-21)17(24)25-4/h14-15H,5-12H2,1-4H3
InChIKeyDBSQYIAVMWDIJB-UHFFFAOYSA-N
XLogP1.69
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 78841689
N-(1-cyano-4-methylcyclohexyl)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-methylpropanamide
CID 78841981
N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848861
2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
CID 62309651
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
N-(1-cyano-4-methylcyclohexyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78842179
2-[[2-(3-chloroanilino)-2-oxoethyl]-methylamino]-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide
CID 78870913
methyl 2-(4-cyano-4-methylpiperidin-1-yl)propanoate
CID 103994008
methyl 4-[1-cyclopentyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 42842351
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 40525482
ethyl 4-(1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 3788456
ethane;methyl 7-methyl-2-azaspiro[3.5]nonane-2-carboxylate;2-methylpentane
CID 144959274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 78900339) is methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C(C)C(=O)N(C)C2(C#N)CCC(C)CC2)CC1.
What is the InChIKey of methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is DBSQYIAVMWDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-14-5-7-18(13-19,8-6-14)20(3)16(23)15(2)21-9-11-22(12-10-21)17(24)25-4/h14-15H,5-12H2,1-4H3.
What are the key properties of methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate?
methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(1-cyano-4-methylcyclohexyl)-methylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 78900339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).