4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde

C22H24N2O5 — CID 8559222

IUPAC4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde
SMILESC[C@@H](Oc1ccc(C=O)cc1[N+](=O)[O-])C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N2O5/c1-16(29-21-8-7-19(15-25)14-20(21)24(27)28)22(26)23-11-9-18(10-12-23)13-17-5-3-2-4-6-17/h2-8,14-16,18H,9-13H2,1H3/t16-/m1/s1
InChIKeyHPVWYPAZWLFNTE-MRXNPFEDSA-N
MW396.44 g/mol
LogP3.66
Rot. Bonds7

About 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde

4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde (PubChem CID 8559222) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde
PubChem CID8559222
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde
SMILESC[C@@H](Oc1ccc(C=O)cc1[N+](=O)[O-])C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N2O5/c1-16(29-21-8-7-19(15-25)14-20(21)24(27)28)22(26)23-11-9-18(10-12-23)13-17-5-3-2-4-6-17/h2-8,14-16,18H,9-13H2,1H3/t16-/m1/s1
InChIKeyHPVWYPAZWLFNTE-MRXNPFEDSA-N
XLogP3.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
(2S)-1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100522778

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde?
The IUPAC name of 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde (CID 8559222) is 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde is C[C@@H](Oc1ccc(C=O)cc1[N+](=O)[O-])C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde?
The InChIKey is HPVWYPAZWLFNTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-16(29-21-8-7-19(15-25)14-20(21)24(27)28)22(26)23-11-9-18(10-12-23)13-17-5-3-2-4-6-17/h2-8,14-16,18H,9-13H2,1H3/t16-/m1/s1.
What are the key properties of 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde?
4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde has a molecular weight of 396.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde is sourced from PubChem (CID 8559222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).