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

C13H19Cl2N3O2 — CID 68965366

IUPAC3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C=Cc1ccc(NC2CCNCC2)nc1
InChIInChI=1S/C13H17N3O2.2ClH/c17-13(18)4-2-10-1-3-12(15-9-10)16-11-5-7-14-8-6-11;;/h1-4,9,11,14H,5-8H2,(H,15,16)(H,17,18);2*1H
InChIKeyUVVGTDIQWBRWOG-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.19
Rot. Bonds4

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

3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride (PubChem CID 68965366) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
PubChem CID68965366
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C=Cc1ccc(NC2CCNCC2)nc1
InChIInChI=1S/C13H17N3O2.2ClH/c17-13(18)4-2-10-1-3-12(15-9-10)16-11-5-7-14-8-6-11;;/h1-4,9,11,14H,5-8H2,(H,15,16)(H,17,18);2*1H
InChIKeyUVVGTDIQWBRWOG-UHFFFAOYSA-N
XLogP2.19
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447
3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
(E)-3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962444
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297
3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960336
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
CID 126759173

Frequently Asked Questions

What is the IUPAC name of 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The IUPAC name of 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride (CID 68965366) is 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride is Cl.Cl.O=C(O)C=Cc1ccc(NC2CCNCC2)nc1.
What is the InChIKey of 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is UVVGTDIQWBRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.2ClH/c17-13(18)4-2-10-1-3-12(15-9-10)16-11-5-7-14-8-6-11;;/h1-4,9,11,14H,5-8H2,(H,15,16)(H,17,18);2*1H.
What are the key properties of 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride?
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 320.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 68965366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).