methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate

C16H31N3O2 — CID 59639415

IUPACmethyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CC(C)C)(N2CCN(C)CC2)C1
InChIInChI=1S/C16H31N3O2/c1-14(2)12-16(19-10-8-17(3)9-11-19)6-5-7-18(13-16)15(20)21-4/h14H,5-13H2,1-4H3
InChIKeyQBKGMZFHFMMLFC-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.88
Rot. Bonds3

About methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate

methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate (PubChem CID 59639415) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate
PubChem CID59639415
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CC(C)C)(N2CCN(C)CC2)C1
InChIInChI=1S/C16H31N3O2/c1-14(2)12-16(19-10-8-17(3)9-11-19)6-5-7-18(13-16)15(20)21-4/h14H,5-13H2,1-4H3
InChIKeyQBKGMZFHFMMLFC-UHFFFAOYSA-N
XLogP1.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(Dimethylamino)methyl 2-[(dimethylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 53966415
Methyl 3-(2-methylpropyl)-3-piperazin-1-ylpiperidine-1-carboxylate
CID 59639507
2-Methylpropyl 4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine-1-carboxylate
CID 69357523
Tert-butyl 4-[1-methoxycarbonyl-3-(2-methylpropyl)piperidin-3-yl]piperazine-1-carboxylate
CID 71130832
Tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 71134900
1,1-Dimethylethyl4-(1-piperidinylmethyl)-1-piperidinecarboxylate
CID 86644802
Methyl 4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 129269320
Methyl 4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 137444288
Ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate
CID 146342949
Ethyl 4-(3-methyloctan-3-yl)piperazine-1-carboxylate
CID 155223260
Ethyl 4-(6-methyldodecan-6-yl)piperazine-1-carboxylate
CID 166903706
Methyl 4-(3-methyloctyl)piperazine-1-carboxylate
CID 170108011

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate?
The IUPAC name of methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate (CID 59639415) is methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate is COC(=O)N1CCCC(CC(C)C)(N2CCN(C)CC2)C1.
What is the InChIKey of methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate?
The InChIKey is QBKGMZFHFMMLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-14(2)12-16(19-10-8-17(3)9-11-19)6-5-7-18(13-16)15(20)21-4/h14H,5-13H2,1-4H3.
What are the key properties of methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate?
methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylpiperazin-1-yl)-3-(2-methylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 59639415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).