methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate

C16H33N3O2 — CID 63053941

IUPACmethyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)C1CCN(CC)CC1)C(=O)OC
InChIInChI=1S/C16H33N3O2/c1-5-10-17-15(16(20)21-4)9-11-18(3)14-7-12-19(6-2)13-8-14/h14-15,17H,5-13H2,1-4H3
InChIKeyLTDMYZKTEUOBQZ-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.33
Rot. Bonds9

About methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate

methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate (PubChem CID 63053941) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate
PubChem CID63053941
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Namemethyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(C)C1CCN(CC)CC1)C(=O)OC
InChIInChI=1S/C16H33N3O2/c1-5-10-17-15(16(20)21-4)9-11-18(3)14-7-12-19(6-2)13-8-14/h14-15,17H,5-13H2,1-4H3
InChIKeyLTDMYZKTEUOBQZ-UHFFFAOYSA-N
XLogP1.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[methyl-(1-methylpiperidin-3-yl)amino]-2-(propylamino)butanoate
CID 63054708
4-[methyl-(1-methylpiperidin-4-yl)amino]-2-(propylamino)butanoic acid
CID 55144677
methyl 4-(dimethylamino)-2-(propylamino)butanoate
CID 63027229
methyl 4-(4-methoxypiperidin-1-yl)-2-(propylamino)butanoate
CID 63029608
methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate
CID 103537953
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(propylamino)propanoate
CID 64583946
methyl 4-[butyl(methyl)amino]-2-(propylamino)butanoate
CID 63027533
methyl 4-(4,4-dimethylpiperidin-1-yl)-2-(propylamino)butanoate
CID 55145293
methyl 2-(propylamino)pentanoate
CID 60795873
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
4-[(1-ethylpiperidin-4-yl)-methylamino]-3-(propylamino)butan-1-ol
CID 64898823
methyl 2-(cyclopropylamino)-4-[methyl-(4-methylcyclohexyl)amino]butanoate
CID 63055370

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate (CID 63053941) is methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate is CCCNC(CCN(C)C1CCN(CC)CC1)C(=O)OC.
What is the InChIKey of methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate?
The InChIKey is LTDMYZKTEUOBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-5-10-17-15(16(20)21-4)9-11-18(3)14-7-12-19(6-2)13-8-14/h14-15,17H,5-13H2,1-4H3.
What are the key properties of methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate?
methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate has a molecular weight of 299.46 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate is sourced from PubChem (CID 63053941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).