N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine

C26H50N2O — CID 143882496

IUPACN-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine
SMILESCCCCCCCN(CCN1CCCCC1)C[C@H]1O[C@H](C)C[C@@H]1CC1CCCC1
InChIInChI=1S/C26H50N2O/c1-3-4-5-6-10-17-28(19-18-27-15-11-7-12-16-27)22-26-25(20-23(2)29-26)21-24-13-8-9-14-24/h23-26H,3-22H2,1-2H3/t23-,25-,26-/m1/s1
InChIKeyMWGOEHGUDINBAD-LGPLSSKUSA-N
MW406.70 g/mol
LogP6.12
Rot. Bonds13

About N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine

N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine (PubChem CID 143882496) has the molecular formula C26H50N2O and a molecular weight of 406.70 g/mol. Its IUPAC name is N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine.

Molecular Properties

Compound NameN-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine
PubChem CID143882496
Molecular FormulaC26H50N2O
Molecular Weight406.70 g/mol
Exact Mass406.39
IUPAC NameN-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine
SMILESCCCCCCCN(CCN1CCCCC1)C[C@H]1O[C@H](C)C[C@@H]1CC1CCCC1
InChIInChI=1S/C26H50N2O/c1-3-4-5-6-10-17-28(19-18-27-15-11-7-12-16-27)22-26-25(20-23(2)29-26)21-24-13-8-9-14-24/h23-26H,3-22H2,1-2H3/t23-,25-,26-/m1/s1
InChIKeyMWGOEHGUDINBAD-LGPLSSKUSA-N
XLogP6.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine?
The IUPAC name of N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine (CID 143882496) is N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine.
What is the SMILES notation for N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine?
The canonical SMILES for N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine is CCCCCCCN(CCN1CCCCC1)C[C@H]1O[C@H](C)C[C@@H]1CC1CCCC1.
What is the InChIKey of N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine?
The InChIKey is MWGOEHGUDINBAD-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H50N2O/c1-3-4-5-6-10-17-28(19-18-27-15-11-7-12-16-27)22-26-25(20-23(2)29-26)21-24-13-8-9-14-24/h23-26H,3-22H2,1-2H3/t23-,25-,26-/m1/s1.
What are the key properties of N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine?
N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine has a molecular weight of 406.70 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine is sourced from PubChem (CID 143882496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).