methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate

C15H31N3O2 — CID 115353235

IUPACmethyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate
SMILESCCC(NCC(C(C)C)N1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C15H31N3O2/c1-6-13(15(19)20-5)16-11-14(12(2)3)18-9-7-17(4)8-10-18/h12-14,16H,6-11H2,1-5H3
InChIKeyWJCQFPAHVVNOPK-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.80
Rot. Bonds7

About methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate

methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate (PubChem CID 115353235) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate
PubChem CID115353235
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Namemethyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate
SMILESCCC(NCC(C(C)C)N1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C15H31N3O2/c1-6-13(15(19)20-5)16-11-14(12(2)3)18-9-7-17(4)8-10-18/h12-14,16H,6-11H2,1-5H3
InChIKeyWJCQFPAHVVNOPK-UHFFFAOYSA-N
XLogP0.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate with MolForge

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Related Compounds

2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 110403103
2-(butan-2-ylamino)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]acetamide
CID 61240833
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115900724
2-amino-2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 79815067
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butan-1-amine
CID 60761134
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
CID 55049690
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclopropanecarboxamide
CID 60763644
2-(2-aminoethoxy)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]acetamide
CID 79472930
(2S)-2-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]hexanamide
CID 103950354
4-methyl-3-(4-methylpiperazin-1-yl)pentanoic acid
CID 65422292
1-(2-ethyl-2-hydroxybutyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110910079
1-cyclopropyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 55559318

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate?
The IUPAC name of methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate (CID 115353235) is methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate?
The canonical SMILES for methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate is CCC(NCC(C(C)C)N1CCN(C)CC1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate?
The InChIKey is WJCQFPAHVVNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-6-13(15(19)20-5)16-11-14(12(2)3)18-9-7-17(4)8-10-18/h12-14,16H,6-11H2,1-5H3.
What are the key properties of methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate?
methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate has a molecular weight of 285.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate is sourced from PubChem (CID 115353235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).