[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol

C20H24N2O4 — CID 87013412

IUPAC[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
SMILESCOc1ccc(CN2CCC(C(O)c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O4/c1-26-19-8-7-15(13-18(19)22(24)25)14-21-11-9-17(10-12-21)20(23)16-5-3-2-4-6-16/h2-8,13,17,20,23H,9-12,14H2,1H3
InChIKeyYKXQCXXYVKKZCL-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.55
Rot. Bonds6

About [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol

[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol (PubChem CID 87013412) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
PubChem CID87013412
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
SMILESCOc1ccc(CN2CCC(C(O)c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O4/c1-26-19-8-7-15(13-18(19)22(24)25)14-21-11-9-17(10-12-21)20(23)16-5-3-2-4-6-16/h2-8,13,17,20,23H,9-12,14H2,1H3
InChIKeyYKXQCXXYVKKZCL-UHFFFAOYSA-N
XLogP3.55
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.55
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

1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 86829479
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905261
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol?
The IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol (CID 87013412) is [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol.
What is the SMILES notation for [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol?
The canonical SMILES for [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol is COc1ccc(CN2CCC(C(O)c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol?
The InChIKey is YKXQCXXYVKKZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-26-19-8-7-15(13-18(19)22(24)25)14-21-11-9-17(10-12-21)20(23)16-5-3-2-4-6-16/h2-8,13,17,20,23H,9-12,14H2,1H3.
What are the key properties of [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol?
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol has a molecular weight of 356.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol is sourced from PubChem (CID 87013412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).