(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

C19H20N2O4 — CID 2915911

IUPAC(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C19H20N2O4/c1-25-16-8-5-14(6-9-16)19(22)17-13-15(21(23)24)7-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3
InChIKeyDIVKOVAAIKYBFJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.82
Rot. Bonds5

About (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 2915911) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID2915911
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C19H20N2O4/c1-25-16-8-5-14(6-9-16)19(22)17-13-15(21(23)24)7-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3
InChIKeyDIVKOVAAIKYBFJ-UHFFFAOYSA-N
XLogP3.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 2915911) is (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is DIVKOVAAIKYBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-16-8-5-14(6-9-16)19(22)17-13-15(21(23)24)7-10-18(17)20-11-3-2-4-12-20/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 340.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 2915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).