ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate

C18H37N3O2 — CID 171073017

IUPACethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC.CC(C)COC(=O)N1CCC(CN2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C2H6/c1-14(2)13-21-16(20)19-6-4-15(5-7-19)12-18-10-8-17(3)9-11-18;1-2/h14-15H,4-13H2,1-3H3;1-2H3
InChIKeyKEXOGPXZFUNODD-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.76
Rot. Bonds4

About ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate

ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 171073017) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID171073017
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nameethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC.CC(C)COC(=O)N1CCC(CN2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C2H6/c1-14(2)13-21-16(20)19-6-4-15(5-7-19)12-18-10-8-17(3)9-11-18;1-2/h14-15H,4-13H2,1-3H3;1-2H3
InChIKeyKEXOGPXZFUNODD-UHFFFAOYSA-N
XLogP2.76
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate
CID 171073059
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2-methylpropyl 4-(2-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 67123498
2-methylpropyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 69398316
2-methylpropyl 3-aminopyrrolidine-1-carboxylate
CID 62067213
2-methylpropyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 43393114
2-methylpropyl (3R)-3-aminopyrrolidine-1-carboxylate
CID 94340136
2-methylpropyl 4-(propan-2-ylamino)piperidine-1-carboxylate
CID 142781179
N-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 162766916
2-methylpropyl 3-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 63263913
tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate (CID 171073017) is ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate is CC.CC(C)COC(=O)N1CCC(CN2CCN(C)CC2)CC1.
What is the InChIKey of ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is KEXOGPXZFUNODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.C2H6/c1-14(2)13-21-16(20)19-6-4-15(5-7-19)12-18-10-8-17(3)9-11-18;1-2/h14-15H,4-13H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate?
ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 327.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropyl 4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).