(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

C21H27Cl3N4O3 — CID 87636956

IUPAC(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCOc1ccc(CN2CCC(Nc3ncc(/C=C/C(=O)NO)cc3Cl)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H25ClN4O3.2ClH/c1-29-18-5-2-15(3-6-18)14-26-10-8-17(9-11-26)24-21-19(22)12-16(13-23-21)4-7-20(27)25-28;;/h2-7,12-13,17,28H,8-11,14H2,1H3,(H,23,24)(H,25,27);2*1H/b7-4+;;
InChIKeyMLEZZPRJMZGLMD-RDRKJGRWSA-N
MW489.83 g/mol
LogP4.18
Rot. Bonds7

About (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 87636956) has the molecular formula C21H27Cl3N4O3 and a molecular weight of 489.83 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID87636956
Molecular FormulaC21H27Cl3N4O3
Molecular Weight489.83 g/mol
Exact Mass488.11
IUPAC Name(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCOc1ccc(CN2CCC(Nc3ncc(/C=C/C(=O)NO)cc3Cl)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H25ClN4O3.2ClH/c1-29-18-5-2-15(3-6-18)14-26-10-8-17(9-11-26)24-21-19(22)12-16(13-23-21)4-7-20(27)25-28;;/h2-7,12-13,17,28H,8-11,14H2,1H3,(H,23,24)(H,25,27);2*1H/b7-4+;;
InChIKeyMLEZZPRJMZGLMD-RDRKJGRWSA-N
XLogP4.18
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.83
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91156598
3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124857
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;trihydrochloride
CID 173124826
(E)-3-[5-chloro-6-[[1-(2-methylpropyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637881
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173124902
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636945

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 87636956) is (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is COc1ccc(CN2CCC(Nc3ncc(/C=C/C(=O)NO)cc3Cl)CC2)cc1.Cl.Cl.
What is the InChIKey of (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is MLEZZPRJMZGLMD-RDRKJGRWSA-N. The full InChI is InChI=1S/C21H25ClN4O3.2ClH/c1-29-18-5-2-15(3-6-18)14-26-10-8-17(9-11-26)24-21-19(22)12-16(13-23-21)4-7-20(27)25-28;;/h2-7,12-13,17,28H,8-11,14H2,1H3,(H,23,24)(H,25,27);2*1H/b7-4+;;.
What are the key properties of (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 489.83 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 87636956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).