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

C20H22Cl2N4O2 — CID 91156598

IUPAC3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(NC2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)NO
InChIInChI=1S/C20H22Cl2N4O2/c21-17-4-2-1-3-15(17)13-26-9-7-16(8-10-26)24-20-18(22)11-14(12-23-20)5-6-19(27)25-28/h1-6,11-12,16,28H,7-10,13H2,(H,23,24)(H,25,27)
InChIKeyOKOHNCZTBBYGDY-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.98
Rot. Bonds6

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

3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 91156598) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID91156598
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(NC2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)NO
InChIInChI=1S/C20H22Cl2N4O2/c21-17-4-2-1-3-15(17)13-26-9-7-16(8-10-26)24-20-18(22)11-14(12-23-20)5-6-19(27)25-28/h1-6,11-12,16,28H,7-10,13H2,(H,23,24)(H,25,27)
InChIKeyOKOHNCZTBBYGDY-UHFFFAOYSA-N
XLogP3.98
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;trihydrochloride
CID 173124826
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636956
3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124857
(E)-3-[5-chloro-6-[[1-(2-methylpropyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637881
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90712877
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-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636945
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90766298
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 91156598) is 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cnc(NC2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)NO.
What is the InChIKey of 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is OKOHNCZTBBYGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c21-17-4-2-1-3-15(17)13-26-9-7-16(8-10-26)24-20-18(22)11-14(12-23-20)5-6-19(27)25-28/h1-6,11-12,16,28H,7-10,13H2,(H,23,24)(H,25,27).
What are the key properties of 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 421.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91156598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).