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

C20H26Cl2N4O2 — CID 87637103

IUPAC(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)nc1)NO
InChIInChI=1S/C20H24N4O2.2ClH/c25-20(23-26)11-9-16-8-10-19(21-13-16)22-18-7-4-12-24(15-18)14-17-5-2-1-3-6-17;;/h1-3,5-6,8-11,13,18,26H,4,7,12,14-15H2,(H,21,22)(H,23,25);2*1H/b11-9+;;/t18-;;/m1../s1
InChIKeyRGMWXHWHDYGZPF-CGJKZKEXSA-N
MW425.36 g/mol
LogP3.52
Rot. Bonds6

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

(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 87637103) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID87637103
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)nc1)NO
InChIInChI=1S/C20H24N4O2.2ClH/c25-20(23-26)11-9-16-8-10-19(21-13-16)22-18-7-4-12-24(15-18)14-17-5-2-1-3-6-17;;/h1-3,5-6,8-11,13,18,26H,4,7,12,14-15H2,(H,21,22)(H,23,25);2*1H/b11-9+;;/t18-;;/m1../s1
InChIKeyRGMWXHWHDYGZPF-CGJKZKEXSA-N
XLogP3.52
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.52
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

(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)-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
(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
3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91180936
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
acetic acid;(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636807
(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87789937

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 87637103) is (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccc(N[C@@H]2CCCN(Cc3ccccc3)C2)nc1)NO.
What is the InChIKey of (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is RGMWXHWHDYGZPF-CGJKZKEXSA-N. The full InChI is InChI=1S/C20H24N4O2.2ClH/c25-20(23-26)11-9-16-8-10-19(21-13-16)22-18-7-4-12-24(15-18)14-17-5-2-1-3-6-17;;/h1-3,5-6,8-11,13,18,26H,4,7,12,14-15H2,(H,21,22)(H,23,25);2*1H/b11-9+;;/t18-;;/m1../s1.
What are the key properties of (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 425.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 87637103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).