2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid

C9H17N3O2 — CID 103261245

IUPAC2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H17N3O2/c1-8(9(13)14)7-10-12-5-3-11(2)4-6-12/h10H,1,3-7H2,2H3,(H,13,14)
InChIKeyUVQZMKSBMGDFSJ-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.62
Rot. Bonds4

About 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid

2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid (PubChem CID 103261245) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid
PubChem CID103261245
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H17N3O2/c1-8(9(13)14)7-10-12-5-3-11(2)4-6-12/h10H,1,3-7H2,2H3,(H,13,14)
InChIKeyUVQZMKSBMGDFSJ-UHFFFAOYSA-N
XLogP-0.62
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid (CID 103261245) is 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid is C=C(CNN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid?
The InChIKey is UVQZMKSBMGDFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-8(9(13)14)7-10-12-5-3-11(2)4-6-12/h10H,1,3-7H2,2H3,(H,13,14).
What are the key properties of 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid?
2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylpiperazin-1-yl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103261245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).