[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol

C18H27N3O3 — CID 133437679

IUPAC[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C18H27N3O3/c22-14-15-7-8-17(21(23)24)18(12-15)20-11-5-6-16(13-20)19-9-3-1-2-4-10-19/h7-8,12,16,22H,1-6,9-11,13-14H2
InChIKeyVIHCEJWTDHUNLB-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.93
Rot. Bonds4

About [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol

[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol (PubChem CID 133437679) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
PubChem CID133437679
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C18H27N3O3/c22-14-15-7-8-17(21(23)24)18(12-15)20-11-5-6-16(13-20)19-9-3-1-2-4-10-19/h7-8,12,16,22H,1-6,9-11,13-14H2
InChIKeyVIHCEJWTDHUNLB-UHFFFAOYSA-N
XLogP2.93
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
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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Related Compounds

[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluorophenyl]methanol
CID 79943710
[3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanol
CID 63170440
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430

Frequently Asked Questions

What is the IUPAC name of [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol (CID 133437679) is [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is VIHCEJWTDHUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-14-15-7-8-17(21(23)24)18(12-15)20-11-5-6-16(13-20)19-9-3-1-2-4-10-19/h7-8,12,16,22H,1-6,9-11,13-14H2.
What are the key properties of [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 333.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).