methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate

C14H29N3O2 — CID 63633851

IUPACmethyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate
SMILESCCCNC(CN1CCN(C)C(CC)C1)C(=O)OC
InChIInChI=1S/C14H29N3O2/c1-5-7-15-13(14(18)19-4)11-17-9-8-16(3)12(6-2)10-17/h12-13,15H,5-11H2,1-4H3
InChIKeyCXTXEFSGUZVXCL-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.55
Rot. Bonds7

About methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate

methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate (PubChem CID 63633851) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate
PubChem CID63633851
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Namemethyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate
SMILESCCCNC(CN1CCN(C)C(CC)C1)C(=O)OC
InChIInChI=1S/C14H29N3O2/c1-5-7-15-13(14(18)19-4)11-17-9-8-16(3)12(6-2)10-17/h12-13,15H,5-11H2,1-4H3
InChIKeyCXTXEFSGUZVXCL-UHFFFAOYSA-N
XLogP0.55
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate?
The IUPAC name of methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate (CID 63633851) is methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate is CCCNC(CN1CCN(C)C(CC)C1)C(=O)OC.
What is the InChIKey of methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate?
The InChIKey is CXTXEFSGUZVXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-5-7-15-13(14(18)19-4)11-17-9-8-16(3)12(6-2)10-17/h12-13,15H,5-11H2,1-4H3.
What are the key properties of methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate?
methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate has a molecular weight of 271.40 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate is sourced from PubChem (CID 63633851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).