3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid

C13H26N4O3 — CID 62888013

IUPAC3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCN(CCN(C)C)CC1)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-11(12(18)19)10-14-13(20)17-8-6-16(7-9-17)5-4-15(2)3/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyKNEUEWDEMVURBP-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.40
Rot. Bonds6

About 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid

3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 62888013) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID62888013
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCN(CCN(C)C)CC1)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-11(12(18)19)10-14-13(20)17-8-6-16(7-9-17)5-4-15(2)3/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyKNEUEWDEMVURBP-UHFFFAOYSA-N
XLogP-0.40
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid (CID 62888013) is 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)N1CCN(CCN(C)C)CC1)C(=O)O.
What is the InChIKey of 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is KNEUEWDEMVURBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-11(12(18)19)10-14-13(20)17-8-6-16(7-9-17)5-4-15(2)3/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid?
3-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 286.38 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-[[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62888013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).