(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride

C21H29Cl2N5O2 — CID 135900425

IUPAC(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCCN(CCCc3ccccc3)C2)cn1)NO
InChIInChI=1S/C21H27N5O2.2ClH/c27-21(25-28)11-10-18-14-23-20(15-22-18)24-19-9-5-13-26(16-19)12-4-8-17-6-2-1-3-7-17;;/h1-3,6-7,10-11,14-15,19,28H,4-5,8-9,12-13,16H2,(H,23,24)(H,25,27);2*1H/b11-10+;;/t19-;;/m1../s1
InChIKeyFSGWNINTEGFTLJ-VLHGWARXSA-N
MW454.40 g/mol
LogP3.35
Rot. Bonds8

About (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride

(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride (PubChem CID 135900425) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
PubChem CID135900425
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC Name(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCCN(CCCc3ccccc3)C2)cn1)NO
InChIInChI=1S/C21H27N5O2.2ClH/c27-21(25-28)11-10-18-14-23-20(15-22-18)24-19-9-5-13-26(16-19)12-4-8-17-6-2-1-3-7-17;;/h1-3,6-7,10-11,14-15,19,28H,4-5,8-9,12-13,16H2,(H,23,24)(H,25,27);2*1H/b11-10+;;/t19-;;/m1../s1
InChIKeyFSGWNINTEGFTLJ-VLHGWARXSA-N
XLogP3.35
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.35
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

methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-[2-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 135900392
3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048741
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride (CID 135900425) is (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCCN(CCCc3ccccc3)C2)cn1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride?
The InChIKey is FSGWNINTEGFTLJ-VLHGWARXSA-N. The full InChI is InChI=1S/C21H27N5O2.2ClH/c27-21(25-28)11-10-18-14-23-20(15-22-18)24-19-9-5-13-26(16-19)12-4-8-17-6-2-1-3-7-17;;/h1-3,6-7,10-11,14-15,19,28H,4-5,8-9,12-13,16H2,(H,23,24)(H,25,27);2*1H/b11-10+;;/t19-;;/m1../s1.
What are the key properties of (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride?
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 135900425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).