3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one

C18H22ClN3O2 — CID 146104501

IUPAC3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CNC1CCCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C18H22ClN3O2/c19-15-5-6-17(23)14(9-15)11-22-8-2-4-16(12-22)21-10-13-3-1-7-20-18(13)24/h1,3,5-7,9,16,21,23H,2,4,8,10-12H2,(H,20,24)
InChIKeyXBKIPDNHKXCMFB-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.49
Rot. Bonds5

About 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one

3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 146104501) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one
PubChem CID146104501
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CNC1CCCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C18H22ClN3O2/c19-15-5-6-17(23)14(9-15)11-22-8-2-4-16(12-22)21-10-13-3-1-7-20-18(13)24/h1,3,5-7,9,16,21,23H,2,4,8,10-12H2,(H,20,24)
InChIKeyXBKIPDNHKXCMFB-UHFFFAOYSA-N
XLogP2.49
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one (CID 146104501) is 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one is O=c1[nH]cccc1CNC1CCCN(Cc2cc(Cl)ccc2O)C1.
What is the InChIKey of 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one?
The InChIKey is XBKIPDNHKXCMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-15-5-6-17(23)14(9-15)11-22-8-2-4-16(12-22)21-10-13-3-1-7-20-18(13)24/h1,3,5-7,9,16,21,23H,2,4,8,10-12H2,(H,20,24).
What are the key properties of 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one?
3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 347.85 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 146104501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).