3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid

C12H23N3O3 — CID 110834607

IUPAC3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C12H23N3O3/c1-10(9-12(17)18)13-11(16)3-4-15-7-5-14(2)6-8-15/h10H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyOALWDZWSECTNJN-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.40
Rot. Bonds6

About 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid

3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid (PubChem CID 110834607) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
PubChem CID110834607
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C12H23N3O3/c1-10(9-12(17)18)13-11(16)3-4-15-7-5-14(2)6-8-15/h10H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyOALWDZWSECTNJN-UHFFFAOYSA-N
XLogP-0.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-methylpiperazin-1-yl)propanoylamino]pentanoic acid
CID 112517624
3-[3-(3-methylpiperidin-1-yl)propanoylamino]butanoic acid
CID 53215755
CID 58998076
CID 58998076
3-[3-(2-methylpiperidin-1-yl)propanoylamino]butanoic acid
CID 53215711
(3R)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
CID 93310556
3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61182383
3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61188640
N-butan-2-yl-3-(4-methylpiperidin-1-yl)propanamide
CID 109012920
3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 95338932
N-butyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109012187
N-[(1R)-1,2-diphenylethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 125175804
3-(4-methylpiperazin-1-yl)-N-propylpropanamide
CID 109011333

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid (CID 110834607) is 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCN1CCN(C)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
The InChIKey is OALWDZWSECTNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-10(9-12(17)18)13-11(16)3-4-15-7-5-14(2)6-8-15/h10H,3-9H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 110834607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).