3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate

C18H36N4O2 — CID 58135804

IUPAC3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
SMILESCN(C)CCCOC(=O)CCN1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C18H36N4O2/c1-19(2)8-4-16-24-18(23)7-11-21-9-5-17(6-10-21)22-14-12-20(3)13-15-22/h17H,4-16H2,1-3H3
InChIKeyITHQDMDUEPRCGD-UHFFFAOYSA-N
MW340.51 g/mol
LogP0.58
Rot. Bonds8

About 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate

3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate (PubChem CID 58135804) has the molecular formula C18H36N4O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
PubChem CID58135804
Molecular FormulaC18H36N4O2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC Name3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
SMILESCN(C)CCCOC(=O)CCN1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C18H36N4O2/c1-19(2)8-4-16-24-18(23)7-11-21-9-5-17(6-10-21)22-14-12-20(3)13-15-22/h17H,4-16H2,1-3H3
InChIKeyITHQDMDUEPRCGD-UHFFFAOYSA-N
XLogP0.58
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 50.58
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 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
The IUPAC name of 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate (CID 58135804) is 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
The canonical SMILES for 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate is CN(C)CCCOC(=O)CCN1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
The InChIKey is ITHQDMDUEPRCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2/c1-19(2)8-4-16-24-18(23)7-11-21-9-5-17(6-10-21)22-14-12-20(3)13-15-22/h17H,4-16H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate?
3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate has a molecular weight of 340.51 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 58135804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).