4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane

C22H40N2 — CID 142036971

IUPAC4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
SMILESCC.CCN(CC)CCCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H34N2.C2H6/c1-3-21(4-2)15-9-8-10-19-13-16-22(17-14-19)18-20-11-6-5-7-12-20;1-2/h5-7,11-12,19H,3-4,8-10,13-18H2,1-2H3;1-2H3
InChIKeyXAUVBMHYMTZMSY-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.44
Rot. Bonds9

About 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane

4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane (PubChem CID 142036971) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
PubChem CID142036971
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
SMILESCC.CCN(CC)CCCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H34N2.C2H6/c1-3-21(4-2)15-9-8-10-19-13-16-22(17-14-19)18-20-11-6-5-7-12-20;1-2/h5-7,11-12,19H,3-4,8-10,13-18H2,1-2H3;1-2H3
InChIKeyXAUVBMHYMTZMSY-UHFFFAOYSA-N
XLogP5.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzylpiperidin-4-yl)pentanethioamide
CID 139624929
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N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
1-benzyl-N,N-dibutylpiperidin-4-amine
CID 102272076
2-chloro-4-[[4-[2-(diethylamino)ethyl]piperidin-1-yl]methyl]phenol
CID 142098999
1-benzyl-3-propylpyrrolidine
CID 12648211
1-benzyl-3-ethylpyrrolidine
CID 12648208
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
5-(1-benzylpyrrolidin-3-yl)pentan-1-amine
CID 123137581
4-(1-benzylpiperidin-4-yl)-N'-hydroxybutanimidamide
CID 86750726

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane (CID 142036971) is 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane is CC.CCN(CC)CCCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane?
The InChIKey is XAUVBMHYMTZMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2.C2H6/c1-3-21(4-2)15-9-8-10-19-13-16-22(17-14-19)18-20-11-6-5-7-12-20;1-2/h5-7,11-12,19H,3-4,8-10,13-18H2,1-2H3;1-2H3.
What are the key properties of 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane?
4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane has a molecular weight of 332.58 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane is sourced from PubChem (CID 142036971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).