3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine

C21H43N3O — CID 177134524

IUPAC3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine
SMILESCCC1CCC(N2CCN(CC(CC)CCNC)[C@@H](COC)C2)CC1
InChIInChI=1S/C21H43N3O/c1-5-18-7-9-20(10-8-18)24-14-13-23(21(16-24)17-25-4)15-19(6-2)11-12-22-3/h18-22H,5-17H2,1-4H3/t18?,19?,20?,21-/m1/s1
InChIKeyYIRXPORFSRPNNU-YGHZMKOFSA-N
MW353.60 g/mol
LogP3.22
Rot. Bonds10

About 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine

3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine (PubChem CID 177134524) has the molecular formula C21H43N3O and a molecular weight of 353.60 g/mol. Its IUPAC name is 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine
PubChem CID177134524
Molecular FormulaC21H43N3O
Molecular Weight353.60 g/mol
Exact Mass353.34
IUPAC Name3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine
SMILESCCC1CCC(N2CCN(CC(CC)CCNC)[C@@H](COC)C2)CC1
InChIInChI=1S/C21H43N3O/c1-5-18-7-9-20(10-8-18)24-14-13-23(21(16-24)17-25-4)15-19(6-2)11-12-22-3/h18-22H,5-17H2,1-4H3/t18?,19?,20?,21-/m1/s1
InChIKeyYIRXPORFSRPNNU-YGHZMKOFSA-N
XLogP3.22
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine?
The IUPAC name of 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine (CID 177134524) is 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine.
What is the SMILES notation for 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine?
The canonical SMILES for 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine is CCC1CCC(N2CCN(CC(CC)CCNC)[C@@H](COC)C2)CC1.
What is the InChIKey of 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine?
The InChIKey is YIRXPORFSRPNNU-YGHZMKOFSA-N. The full InChI is InChI=1S/C21H43N3O/c1-5-18-7-9-20(10-8-18)24-14-13-23(21(16-24)17-25-4)15-19(6-2)11-12-22-3/h18-22H,5-17H2,1-4H3/t18?,19?,20?,21-/m1/s1.
What are the key properties of 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine?
3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine has a molecular weight of 353.60 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazin-1-yl]methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 177134524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).