methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine

C38H84N6O — CID 158603561

IUPACmethane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
SMILESC.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1
InChIInChI=1S/2C8H17N.C7H16N2.C7H15NO.C7H15N.CH4/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;/h2*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;1H4
InChIKeyHVXZQRUFJNBGQI-UHFFFAOYSA-N
MW641.13 g/mol
LogP6.92
Rot. Bonds5

About methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine

methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine (PubChem CID 158603561) has the molecular formula C38H84N6O and a molecular weight of 641.13 g/mol. Its IUPAC name is methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Namemethane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
PubChem CID158603561
Molecular FormulaC38H84N6O
Molecular Weight641.13 g/mol
Exact Mass640.67
IUPAC Namemethane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine
SMILESC.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1
InChIInChI=1S/2C8H17N.C7H16N2.C7H15NO.C7H15N.CH4/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;/h2*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;1H4
InChIKeyHVXZQRUFJNBGQI-UHFFFAOYSA-N
XLogP6.92
TPSA37.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.13
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
The IUPAC name of methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine (CID 158603561) is methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine.
What is the SMILES notation for methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
The canonical SMILES for methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine is C.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.
What is the InChIKey of methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
The InChIKey is HVXZQRUFJNBGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17N.C7H16N2.C7H15NO.C7H15N.CH4/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;/h2*8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;1H4.
What are the key properties of methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine?
methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine has a molecular weight of 641.13 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine is sourced from PubChem (CID 158603561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).