N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane

C26H45N3 — CID 156729435

IUPACN,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane
SMILESCC.CC.CC#Cc1ccc(N2CCC(CN3CCC(N(C)C)CC3)CC2)cc1
InChIInChI=1S/C22H33N3.2C2H6/c1-4-5-19-6-8-22(9-7-19)25-16-10-20(11-17-25)18-24-14-12-21(13-15-24)23(2)3;2*1-2/h6-9,20-21H,10-18H2,1-3H3;2*1-2H3
InChIKeyPAPLFJIHVBEHAN-UHFFFAOYSA-N
MW399.67 g/mol
LogP5.35
Rot. Bonds4

About N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane

N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane (PubChem CID 156729435) has the molecular formula C26H45N3 and a molecular weight of 399.67 g/mol. Its IUPAC name is N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane
PubChem CID156729435
Molecular FormulaC26H45N3
Molecular Weight399.67 g/mol
Exact Mass399.36
IUPAC NameN,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane
SMILESCC.CC.CC#Cc1ccc(N2CCC(CN3CCC(N(C)C)CC3)CC2)cc1
InChIInChI=1S/C22H33N3.2C2H6/c1-4-5-19-6-8-22(9-7-19)25-16-10-20(11-17-25)18-24-14-12-21(13-15-24)23(2)3;2*1-2/h6-9,20-21H,10-18H2,1-3H3;2*1-2H3
InChIKeyPAPLFJIHVBEHAN-UHFFFAOYSA-N
XLogP5.35
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane?
The IUPAC name of N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane (CID 156729435) is N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane.
What is the SMILES notation for N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane?
The canonical SMILES for N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane is CC.CC.CC#Cc1ccc(N2CCC(CN3CCC(N(C)C)CC3)CC2)cc1.
What is the InChIKey of N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane?
The InChIKey is PAPLFJIHVBEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3.2C2H6/c1-4-5-19-6-8-22(9-7-19)25-16-10-20(11-17-25)18-24-14-12-21(13-15-24)23(2)3;2*1-2/h6-9,20-21H,10-18H2,1-3H3;2*1-2H3.
What are the key properties of N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane?
N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane has a molecular weight of 399.67 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[1-(4-prop-1-ynylphenyl)piperidin-4-yl]methyl]piperidin-4-amine;ethane is sourced from PubChem (CID 156729435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).