1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine

C14H20N2O4 — CID 783473

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
SMILESCOc1cc(CN2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-13-8-11(10-15-6-4-3-5-7-15)12(16(17)18)9-14(13)20-2/h8-9H,3-7,10H2,1-2H3
InChIKeyFBJIRPRAEQBAMI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.60
Rot. Bonds5

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine (PubChem CID 783473) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
PubChem CID783473
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
SMILESCOc1cc(CN2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O4/c1-19-13-8-11(10-15-6-4-3-5-7-15)12(16(17)18)9-14(13)20-2/h8-9H,3-7,10H2,1-2H3
InChIKeyFBJIRPRAEQBAMI-UHFFFAOYSA-N
XLogP2.60
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.60
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'}

Analyze 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
CID 55470385
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 27267040
[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 44827911
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162914
(1R,8aS)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464114
(1R,8aR)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6555340
1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867939

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine (CID 783473) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine is COc1cc(CN2CCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine?
The InChIKey is FBJIRPRAEQBAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-13-8-11(10-15-6-4-3-5-7-15)12(16(17)18)9-14(13)20-2/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine has a molecular weight of 280.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 783473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).