(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

C14H19N3O2 — CID 114087574

IUPAC(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(C)CCN1c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C14H19N3O2/c1-11-10-16(2)8-9-17(11)14-12(4-3-7-15-14)5-6-13(18)19/h3-7,11H,8-10H2,1-2H3,(H,18,19)/b6-5+
InChIKeyGZCNIIFBBSBPFY-AATRIKPKSA-N
MW261.32 g/mol
LogP1.32
Rot. Bonds3

About (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 114087574) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID114087574
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CN(C)CCN1c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C14H19N3O2/c1-11-10-16(2)8-9-17(11)14-12(4-3-7-15-14)5-6-13(18)19/h3-7,11H,8-10H2,1-2H3,(H,18,19)/b6-5+
InChIKeyGZCNIIFBBSBPFY-AATRIKPKSA-N
XLogP1.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(E)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114172526
(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526016
3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
CID 114086681
(E)-3-[2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106259135
3-[(2,4-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 114087968
4-(3-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxamide
CID 173222605

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 114087574) is (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is CC1CN(C)CCN1c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GZCNIIFBBSBPFY-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-11-10-16(2)8-9-17(11)14-12(4-3-7-15-14)5-6-13(18)19/h3-7,11H,8-10H2,1-2H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114087574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).