1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane

C19H29N3O4 — CID 133454460

IUPAC1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
SMILESCOc1cc(N2CCCC(N3CCCCCC3)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H29N3O4/c1-25-18-12-16(17(22(23)24)13-19(18)26-2)21-11-7-8-15(14-21)20-9-5-3-4-6-10-20/h12-13,15H,3-11,14H2,1-2H3
InChIKeyMOPYMRFQUWISHI-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.46
Rot. Bonds5

About 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane

1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane (PubChem CID 133454460) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
PubChem CID133454460
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
SMILESCOc1cc(N2CCCC(N3CCCCCC3)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H29N3O4/c1-25-18-12-16(17(22(23)24)13-19(18)26-2)21-11-7-8-15(14-21)20-9-5-3-4-6-10-20/h12-13,15H,3-11,14H2,1-2H3
InChIKeyMOPYMRFQUWISHI-UHFFFAOYSA-N
XLogP3.46
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-(1H-imidazol-2-yl)piperidine
CID 133448393

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane?
The IUPAC name of 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane (CID 133454460) is 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane?
The canonical SMILES for 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane is COc1cc(N2CCCC(N3CCCCCC3)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane?
The InChIKey is MOPYMRFQUWISHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-25-18-12-16(17(22(23)24)13-19(18)26-2)21-11-7-8-15(14-21)20-9-5-3-4-6-10-20/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane?
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane has a molecular weight of 363.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane is sourced from PubChem (CID 133454460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).