N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine

C38H77N5O2 — CID 170620638

IUPACN-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine
SMILESCC.CCC1CCN(C(=O)CC2CCN(C)CC2)CC1.CCCCN(CCC)C(=O)CC1CCN(C)CC1.CN1CCCCC1
InChIInChI=1S/C15H28N2O.C15H30N2O.C6H13N.C2H6/c1-3-13-6-10-17(11-7-13)15(18)12-14-4-8-16(2)9-5-14;1-4-6-10-17(9-5-2)15(18)13-14-7-11-16(3)12-8-14;1-7-5-3-2-4-6-7;1-2/h13-14H,3-12H2,1-2H3;14H,4-13H2,1-3H3;2-6H2,1H3;1-2H3
InChIKeyRTWPQFLORWXZTD-UHFFFAOYSA-N
MW636.07 g/mol
LogP7.25
Rot. Bonds10

About N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine

N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine (PubChem CID 170620638) has the molecular formula C38H77N5O2 and a molecular weight of 636.07 g/mol. Its IUPAC name is N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine.

Molecular Properties

Compound NameN-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine
PubChem CID170620638
Molecular FormulaC38H77N5O2
Molecular Weight636.07 g/mol
Exact Mass635.61
IUPAC NameN-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine
SMILESCC.CCC1CCN(C(=O)CC2CCN(C)CC2)CC1.CCCCN(CCC)C(=O)CC1CCN(C)CC1.CN1CCCCC1
InChIInChI=1S/C15H28N2O.C15H30N2O.C6H13N.C2H6/c1-3-13-6-10-17(11-7-13)15(18)12-14-4-8-16(2)9-5-14;1-4-6-10-17(9-5-2)15(18)13-14-7-11-16(3)12-8-14;1-7-5-3-2-4-6-7;1-2/h13-14H,3-12H2,1-2H3;14H,4-13H2,1-3H3;2-6H2,1H3;1-2H3
InChIKeyRTWPQFLORWXZTD-UHFFFAOYSA-N
XLogP7.25
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.07
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine?
The IUPAC name of N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine (CID 170620638) is N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine.
What is the SMILES notation for N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine?
The canonical SMILES for N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine is CC.CCC1CCN(C(=O)CC2CCN(C)CC2)CC1.CCCCN(CCC)C(=O)CC1CCN(C)CC1.CN1CCCCC1.
What is the InChIKey of N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine?
The InChIKey is RTWPQFLORWXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O.C15H30N2O.C6H13N.C2H6/c1-3-13-6-10-17(11-7-13)15(18)12-14-4-8-16(2)9-5-14;1-4-6-10-17(9-5-2)15(18)13-14-7-11-16(3)12-8-14;1-7-5-3-2-4-6-7;1-2/h13-14H,3-12H2,1-2H3;14H,4-13H2,1-3H3;2-6H2,1H3;1-2H3.
What are the key properties of N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine?
N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine has a molecular weight of 636.07 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(1-methylpiperidin-4-yl)-N-propylacetamide;ethane;1-(4-ethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine is sourced from PubChem (CID 170620638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).