butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine

C21H37N3 — CID 171069804

IUPACbutane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine
SMILESCCCC.CN1CCC(CN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C17H27N3.C4H10/c1-18-9-7-16(8-10-18)15-19-11-13-20(14-12-19)17-5-3-2-4-6-17;1-3-4-2/h2-6,16H,7-15H2,1H3;3-4H2,1-2H3
InChIKeyQISQPFDTKCTZCQ-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.96
Rot. Bonds4

About butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine

butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine (PubChem CID 171069804) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Namebutane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine
PubChem CID171069804
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Namebutane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine
SMILESCCCC.CN1CCC(CN2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C17H27N3.C4H10/c1-18-9-7-16(8-10-18)15-19-11-13-20(14-12-19)17-5-3-2-4-6-17;1-3-4-2/h2-6,16H,7-15H2,1H3;3-4H2,1-2H3
InChIKeyQISQPFDTKCTZCQ-UHFFFAOYSA-N
XLogP3.96
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine?
The IUPAC name of butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine (CID 171069804) is butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine.
What is the SMILES notation for butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine?
The canonical SMILES for butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine is CCCC.CN1CCC(CN2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine?
The InChIKey is QISQPFDTKCTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.C4H10/c1-18-9-7-16(8-10-18)15-19-11-13-20(14-12-19)17-5-3-2-4-6-17;1-3-4-2/h2-6,16H,7-15H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine?
butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine has a molecular weight of 331.55 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 171069804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).