1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine

C27H55N7 — CID 162742082

IUPAC1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine
SMILESC1CC(N2CCN(CC3CNC3)CC2)CCN1.CC1CCC(N(C)CCN2CCNCC2)CC1
InChIInChI=1S/C14H29N3.C13H26N4/c1-13-3-5-14(6-4-13)16(2)11-12-17-9-7-15-8-10-17;1-3-14-4-2-13(1)17-7-5-16(6-8-17)11-12-9-15-10-12/h13-15H,3-12H2,1-2H3;12-15H,1-11H2
InChIKeyLPYFMRAFBLYDGZ-UHFFFAOYSA-N
MW477.79 g/mol
LogP0.98
Rot. Bonds7

About 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine

1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine (PubChem CID 162742082) has the molecular formula C27H55N7 and a molecular weight of 477.79 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine
PubChem CID162742082
Molecular FormulaC27H55N7
Molecular Weight477.79 g/mol
Exact Mass477.45
IUPAC Name1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine
SMILESC1CC(N2CCN(CC3CNC3)CC2)CCN1.CC1CCC(N(C)CCN2CCNCC2)CC1
InChIInChI=1S/C14H29N3.C13H26N4/c1-13-3-5-14(6-4-13)16(2)11-12-17-9-7-15-8-10-17;1-3-14-4-2-13(1)17-7-5-16(6-8-17)11-12-9-15-10-12/h13-15H,3-12H2,1-2H3;12-15H,1-11H2
InChIKeyLPYFMRAFBLYDGZ-UHFFFAOYSA-N
XLogP0.98
TPSA49.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.79
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine?
The IUPAC name of 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine (CID 162742082) is 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine is C1CC(N2CCN(CC3CNC3)CC2)CCN1.CC1CCC(N(C)CCN2CCNCC2)CC1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine?
The InChIKey is LPYFMRAFBLYDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3.C13H26N4/c1-13-3-5-14(6-4-13)16(2)11-12-17-9-7-15-8-10-17;1-3-14-4-2-13(1)17-7-5-16(6-8-17)11-12-9-15-10-12/h13-15H,3-12H2,1-2H3;12-15H,1-11H2.
What are the key properties of 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine?
1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine has a molecular weight of 477.79 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-4-piperidin-4-ylpiperazine;N,4-dimethyl-N-(2-piperazin-1-ylethyl)cyclohexan-1-amine is sourced from PubChem (CID 162742082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).