1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one

C17H24N2O5 — CID 175177427

IUPAC1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCCCCN1CC([N+](=O)[O-])C(c2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C17H24N2O5/c1-4-5-8-18-11-14(19(21)22)13(10-17(18)20)12-6-7-15(23-2)16(9-12)24-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3
InChIKeyCVNUJOVANWCIOT-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.47
Rot. Bonds7

About 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one

1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 175177427) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one
PubChem CID175177427
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one
SMILESCCCCN1CC([N+](=O)[O-])C(c2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C17H24N2O5/c1-4-5-8-18-11-14(19(21)22)13(10-17(18)20)12-6-7-15(23-2)16(9-12)24-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3
InChIKeyCVNUJOVANWCIOT-UHFFFAOYSA-N
XLogP2.47
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one (CID 175177427) is 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one is CCCCN1CC([N+](=O)[O-])C(c2ccc(OC)c(OC)c2)CC1=O.
What is the InChIKey of 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is CVNUJOVANWCIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-5-8-18-11-14(19(21)22)13(10-17(18)20)12-6-7-15(23-2)16(9-12)24-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one?
1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(3,4-dimethoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 175177427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).