3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

C18H27Cl3N4O2 — CID 173124857

IUPAC3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCC(C)=CCN1CCC(Nc2ncc(C=CC(=O)NO)cc2Cl)CC1.Cl.Cl
InChIInChI=1S/C18H25ClN4O2.2ClH/c1-13(2)5-8-23-9-6-15(7-10-23)21-18-16(19)11-14(12-20-18)3-4-17(24)22-25;;/h3-5,11-12,15,25H,6-10H2,1-2H3,(H,20,21)(H,22,24);2*1H
InChIKeyNCXHHWSCCORJAS-UHFFFAOYSA-N
MW437.80 g/mol
LogP3.94
Rot. Bonds6

About 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 173124857) has the molecular formula C18H27Cl3N4O2 and a molecular weight of 437.80 g/mol. Its IUPAC name is 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID173124857
Molecular FormulaC18H27Cl3N4O2
Molecular Weight437.80 g/mol
Exact Mass436.12
IUPAC Name3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCC(C)=CCN1CCC(Nc2ncc(C=CC(=O)NO)cc2Cl)CC1.Cl.Cl
InChIInChI=1S/C18H25ClN4O2.2ClH/c1-13(2)5-8-23-9-6-15(7-10-23)21-18-16(19)11-14(12-20-18)3-4-17(24)22-25;;/h3-5,11-12,15,25H,6-10H2,1-2H3,(H,20,21)(H,22,24);2*1H
InChIKeyNCXHHWSCCORJAS-UHFFFAOYSA-N
XLogP3.94
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 173124857) is 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is CC(C)=CCN1CCC(Nc2ncc(C=CC(=O)NO)cc2Cl)CC1.Cl.Cl.
What is the InChIKey of 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is NCXHHWSCCORJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2.2ClH/c1-13(2)5-8-23-9-6-15(7-10-23)21-18-16(19)11-14(12-20-18)3-4-17(24)22-25;;/h3-5,11-12,15,25H,6-10H2,1-2H3,(H,20,21)(H,22,24);2*1H.
What are the key properties of 3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 437.80 g/mol, XLogP of 3.94, 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-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 173124857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).