N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine

C44H90N6 — CID 161302750

IUPACN,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine
SMILESCC(C)CCC1CCN(CCN(C)C)CC1.CC(C)CCCCN1CCC(N2CCCCC2)CC1.CC(C)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H34N2.C14H30N2.C13H26N2/c1-16(2)8-4-7-11-18-14-9-17(10-15-18)19-12-5-3-6-13-19;1-13(2)5-6-14-7-9-16(10-8-14)12-11-15(3)4;1-12(2)14-10-6-13(7-11-14)15-8-4-3-5-9-15/h16-17H,3-15H2,1-2H3;13-14H,5-12H2,1-4H3;12-13H,3-11H2,1-2H3
InChIKeyVHVKLBNTLTXETJ-UHFFFAOYSA-N
MW703.25 g/mol
LogP8.80
Rot. Bonds14

About N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine

N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine (PubChem CID 161302750) has the molecular formula C44H90N6 and a molecular weight of 703.25 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine
PubChem CID161302750
Molecular FormulaC44H90N6
Molecular Weight703.25 g/mol
Exact Mass702.72
IUPAC NameN,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine
SMILESCC(C)CCC1CCN(CCN(C)C)CC1.CC(C)CCCCN1CCC(N2CCCCC2)CC1.CC(C)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H34N2.C14H30N2.C13H26N2/c1-16(2)8-4-7-11-18-14-9-17(10-15-18)19-12-5-3-6-13-19;1-13(2)5-6-14-7-9-16(10-8-14)12-11-15(3)4;1-12(2)14-10-6-13(7-11-14)15-8-4-3-5-9-15/h16-17H,3-15H2,1-2H3;13-14H,5-12H2,1-4H3;12-13H,3-11H2,1-2H3
InChIKeyVHVKLBNTLTXETJ-UHFFFAOYSA-N
XLogP8.80
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine?
The IUPAC name of N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine (CID 161302750) is N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine.
What is the SMILES notation for N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine?
The canonical SMILES for N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine is CC(C)CCC1CCN(CCN(C)C)CC1.CC(C)CCCCN1CCC(N2CCCCC2)CC1.CC(C)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine?
The InChIKey is VHVKLBNTLTXETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2.C14H30N2.C13H26N2/c1-16(2)8-4-7-11-18-14-9-17(10-15-18)19-12-5-3-6-13-19;1-13(2)5-6-14-7-9-16(10-8-14)12-11-15(3)4;1-12(2)14-10-6-13(7-11-14)15-8-4-3-5-9-15/h16-17H,3-15H2,1-2H3;13-14H,5-12H2,1-4H3;12-13H,3-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine?
N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine has a molecular weight of 703.25 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(3-methylbutyl)piperidin-1-yl]ethanamine;1-(5-methylhexyl)-4-piperidin-1-ylpiperidine;4-piperidin-1-yl-1-propan-2-ylpiperidine is sourced from PubChem (CID 161302750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).