methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate

C15H31N3O2 — CID 62773852

IUPACmethyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate
SMILESCCCNC(CN1CCN(C(C)CC)CC1)C(=O)OC
InChIInChI=1S/C15H31N3O2/c1-5-7-16-14(15(19)20-4)12-17-8-10-18(11-9-17)13(3)6-2/h13-14,16H,5-12H2,1-4H3
InChIKeySRQRPSRNOHBJRY-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.94
Rot. Bonds8

About methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate

methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate (PubChem CID 62773852) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate
PubChem CID62773852
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Namemethyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate
SMILESCCCNC(CN1CCN(C(C)CC)CC1)C(=O)OC
InChIInChI=1S/C15H31N3O2/c1-5-7-16-14(15(19)20-4)12-17-8-10-18(11-9-17)13(3)6-2/h13-14,16H,5-12H2,1-4H3
InChIKeySRQRPSRNOHBJRY-UHFFFAOYSA-N
XLogP0.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate
CID 63054877
methyl 3-(4-tert-butylpiperidin-1-yl)-2-(propylamino)propanoate
CID 62089886
methyl 3-(3,4-dimethylpyrrolidin-1-yl)-2-(propylamino)propanoate
CID 79183530
methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate
CID 63633851
3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
CID 62777105
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(propylamino)propanoate
CID 64583946
3-(4-butan-2-ylpiperazin-1-yl)butanehydrazide
CID 63573949
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 4-(4,4-dimethylpiperidin-1-yl)-2-(propylamino)butanoate
CID 55145293
2-(propylamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 62968259
methyl 2-methyl-3-(4-silylpiperazin-1-yl)propanoate
CID 154186971

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate?
The IUPAC name of methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate (CID 62773852) is methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate is CCCNC(CN1CCN(C(C)CC)CC1)C(=O)OC.
What is the InChIKey of methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate?
The InChIKey is SRQRPSRNOHBJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-7-16-14(15(19)20-4)12-17-8-10-18(11-9-17)13(3)6-2/h13-14,16H,5-12H2,1-4H3.
What are the key properties of methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate?
methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate has a molecular weight of 285.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butan-2-ylpiperazin-1-yl)-2-(propylamino)propanoate is sourced from PubChem (CID 62773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).