(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid

C14H16N2O2 — CID 80633168

IUPAC(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=CCN(CC=C)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H16N2O2/c1-3-9-16(10-4-2)13-7-5-12(11-15-13)6-8-14(17)18/h3-8,11H,1-2,9-10H2,(H,17,18)/b8-6+
InChIKeyNEQKPSLQBKVUQE-SOFGYWHQSA-N
MW244.29 g/mol
LogP2.36
Rot. Bonds7

About (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633168) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633168
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=CCN(CC=C)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C14H16N2O2/c1-3-9-16(10-4-2)13-7-5-12(11-15-13)6-8-14(17)18/h3-8,11H,1-2,9-10H2,(H,17,18)/b8-6+
InChIKeyNEQKPSLQBKVUQE-SOFGYWHQSA-N
XLogP2.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 103339644
4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39180236
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633168) is (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid is C=CCN(CC=C)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NEQKPSLQBKVUQE-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-9-16(10-4-2)13-7-5-12(11-15-13)6-8-14(17)18/h3-8,11H,1-2,9-10H2,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).