butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate

C16H31N3O2 — CID 91216865

IUPACbutyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C)(N2CCNC(C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-4-5-12-21-15(20)18-9-6-16(3,7-10-18)19-11-8-17-14(2)13-19/h14,17H,4-13H2,1-3H3
InChIKeyNYVRSORUJOLVML-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.07
Rot. Bonds4

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

butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate (PubChem CID 91216865) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
PubChem CID91216865
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namebutyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C)(N2CCNC(C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-4-5-12-21-15(20)18-9-6-16(3,7-10-18)19-11-8-17-14(2)13-19/h14,17H,4-13H2,1-3H3
InChIKeyNYVRSORUJOLVML-UHFFFAOYSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate (CID 91216865) is butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(C)(N2CCNC(C)C2)CC1.
What is the InChIKey of butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
The InChIKey is NYVRSORUJOLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-5-12-21-15(20)18-9-6-16(3,7-10-18)19-11-8-17-14(2)13-19/h14,17H,4-13H2,1-3H3.
What are the key properties of butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate?
butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-4-(3-methylpiperazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91216865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).