(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

C19H24Cl2N4O2 — CID 87636921

IUPAC(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(N[C@H]2CCN(Cc3ccccc3)C2)nc1)NO
InChIInChI=1S/C19H22N4O2.2ClH/c24-19(22-25)9-7-15-6-8-18(20-12-15)21-17-10-11-23(14-17)13-16-4-2-1-3-5-16;;/h1-9,12,17,25H,10-11,13-14H2,(H,20,21)(H,22,24);2*1H/b9-7+;;/t17-;;/m0../s1
InChIKeyNZKQMOUPMYXCPA-LBTFSWMESA-N
MW411.33 g/mol
LogP3.13
Rot. Bonds6

About (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 87636921) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID87636921
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(N[C@H]2CCN(Cc3ccccc3)C2)nc1)NO
InChIInChI=1S/C19H22N4O2.2ClH/c24-19(22-25)9-7-15-6-8-18(20-12-15)21-17-10-11-23(14-17)13-16-4-2-1-3-5-16;;/h1-9,12,17,25H,10-11,13-14H2,(H,20,21)(H,22,24);2*1H/b9-7+;;/t17-;;/m0../s1
InChIKeyNZKQMOUPMYXCPA-LBTFSWMESA-N
XLogP3.13
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.13
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-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87636671
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-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636936
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87789937
N-hydroxy-3-[6-[[(3R)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173125151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 87636921) is (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccc(N[C@H]2CCN(Cc3ccccc3)C2)nc1)NO.
What is the InChIKey of (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is NZKQMOUPMYXCPA-LBTFSWMESA-N. The full InChI is InChI=1S/C19H22N4O2.2ClH/c24-19(22-25)9-7-15-6-8-18(20-12-15)21-17-10-11-23(14-17)13-16-4-2-1-3-5-16;;/h1-9,12,17,25H,10-11,13-14H2,(H,20,21)(H,22,24);2*1H/b9-7+;;/t17-;;/m0../s1.
What are the key properties of (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 411.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 87636921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).