(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

C18H25N3O4 — CID 110878627

IUPAC(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC(O)C2)CC1
InChIInChI=1S/C18H25N3O4/c1-13-6-9-19(10-7-13)17-5-4-14(21(24)25)11-16(17)18(23)20-8-2-3-15(22)12-20/h4-5,11,13,15,22H,2-3,6-10,12H2,1H3
InChIKeyAUDZMYXEILWWFW-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.43
Rot. Bonds3

About (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone (PubChem CID 110878627) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
PubChem CID110878627
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC(O)C2)CC1
InChIInChI=1S/C18H25N3O4/c1-13-6-9-19(10-7-13)17-5-4-14(21(24)25)11-16(17)18(23)20-8-2-3-15(22)12-20/h4-5,11,13,15,22H,2-3,6-10,12H2,1H3
InChIKeyAUDZMYXEILWWFW-UHFFFAOYSA-N
XLogP2.43
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62247895
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 38376096
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
[2-(4-fluorophenyl)morpholin-4-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 55585139
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone (CID 110878627) is (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC(O)C2)CC1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is AUDZMYXEILWWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-6-9-19(10-7-13)17-5-4-14(21(24)25)11-16(17)18(23)20-8-2-3-15(22)12-20/h4-5,11,13,15,22H,2-3,6-10,12H2,1H3.
What are the key properties of (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 347.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 110878627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).