(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride

C21H28Cl2N4O2 — CID 87636671

IUPAC(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc(CN2CCC[C@@H](Nc3ccc(/C=C/C(=O)NO)cn3)C2)cc1.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-16-4-6-18(7-5-16)14-25-12-2-3-19(15-25)23-20-10-8-17(13-22-20)9-11-21(26)24-27;;/h4-11,13,19,27H,2-3,12,14-15H2,1H3,(H,22,23)(H,24,26);2*1H/b11-9+;;/t19-;;/m1../s1
InChIKeyDFKNPXMZBUSRDE-XAHDTACYSA-N
MW439.39 g/mol
LogP3.83
Rot. Bonds6

About (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride

(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride (PubChem CID 87636671) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
PubChem CID87636671
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
SMILESCc1ccc(CN2CCC[C@@H](Nc3ccc(/C=C/C(=O)NO)cn3)C2)cc1.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-16-4-6-18(7-5-16)14-25-12-2-3-19(15-25)23-20-10-8-17(13-22-20)9-11-21(26)24-27;;/h4-11,13,19,27H,2-3,12,14-15H2,1H3,(H,22,23)(H,24,26);2*1H/b11-9+;;/t19-;;/m1../s1
InChIKeyDFKNPXMZBUSRDE-XAHDTACYSA-N
XLogP3.83
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.83
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

N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124805
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103
(E)-3-[6-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636936
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91180936
N-hydroxy-3-[6-[[(3R)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173125151
2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124917

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride (CID 87636671) is (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride is Cc1ccc(CN2CCC[C@@H](Nc3ccc(/C=C/C(=O)NO)cn3)C2)cc1.Cl.Cl.
What is the InChIKey of (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
The InChIKey is DFKNPXMZBUSRDE-XAHDTACYSA-N. The full InChI is InChI=1S/C21H26N4O2.2ClH/c1-16-4-6-18(7-5-16)14-25-12-2-3-19(15-25)23-20-10-8-17(13-22-20)9-11-21(26)24-27;;/h4-11,13,19,27H,2-3,12,14-15H2,1H3,(H,22,23)(H,24,26);2*1H/b11-9+;;/t19-;;/m1../s1.
What are the key properties of (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride?
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride has a molecular weight of 439.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 87636671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).