(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid

C15H20N2O2 — CID 114056964

IUPAC(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(c1ncccc1/C=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C15H20N2O2/c1-17(13-7-3-2-4-8-13)15-12(6-5-11-16-15)9-10-14(18)19/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,18,19)/b10-9+
InChIKeyYETQLWUQAPCTMN-MDZDMXLPSA-N
MW260.34 g/mol
LogP2.95
Rot. Bonds4

About (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 114056964) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID114056964
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(c1ncccc1/C=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C15H20N2O2/c1-17(13-7-3-2-4-8-13)15-12(6-5-11-16-15)9-10-14(18)19/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,18,19)/b10-9+
InChIKeyYETQLWUQAPCTMN-MDZDMXLPSA-N
XLogP2.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopentyl(methyl)amino]pyridine-3-carboxamide
CID 67508458
[2-[cyclohexyl(methyl)amino]-3-pyridinyl]methanol
CID 61252621
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
1-[2-[cycloheptyl(methyl)amino]-3-pyridinyl]ethanol
CID 114055853
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(E)-3-[2-[cyclopentyl(methyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 43477940
(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 114057008
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525958
2-[cyclohexyl(2-hydroxyethyl)amino]pyridine-3-carbaldehyde
CID 114055510
N-cyclohexyl-3-(ethylaminomethyl)-N-methylpyridin-2-amine
CID 62285464
(E)-3-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525658
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 114056964) is (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid is CN(c1ncccc1/C=C/C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YETQLWUQAPCTMN-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17(13-7-3-2-4-8-13)15-12(6-5-11-16-15)9-10-14(18)19/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,18,19)/b10-9+.
What are the key properties of (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).