3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride

C14H21Cl2N3O2 — CID 68962297

IUPAC3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCN(c1ccc(C=CC(=O)O)cn1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19N3O2.2ClH/c1-17(12-6-8-15-9-7-12)13-4-2-11(10-16-13)3-5-14(18)19;;/h2-5,10,12,15H,6-9H2,1H3,(H,18,19);2*1H
InChIKeyBZCDKUHTWPWULN-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.21
Rot. Bonds4

About 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride

3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride (PubChem CID 68962297) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
PubChem CID68962297
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCN(c1ccc(C=CC(=O)O)cn1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19N3O2.2ClH/c1-17(12-6-8-15-9-7-12)13-4-2-11(10-16-13)3-5-14(18)19;;/h2-5,10,12,15H,6-9H2,1H3,(H,18,19);2*1H
InChIKeyBZCDKUHTWPWULN-UHFFFAOYSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The IUPAC name of 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride (CID 68962297) is 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride is CN(c1ccc(C=CC(=O)O)cn1)C1CCNCC1.Cl.Cl.
What is the InChIKey of 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is BZCDKUHTWPWULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.2ClH/c1-17(12-6-8-15-9-7-12)13-4-2-11(10-16-13)3-5-14(18)19;;/h2-5,10,12,15H,6-9H2,1H3,(H,18,19);2*1H.
What are the key properties of 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 334.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 68962297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).