(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone

C25H31N3O3 — CID 7344095

IUPAC(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c29-25(27-15-12-21(13-16-27)17-20-7-2-1-3-8-20)23-10-6-14-26(19-23)18-22-9-4-5-11-24(22)28(30)31/h1-5,7-9,11,21,23H,6,10,12-19H2/t23-/m1/s1
InChIKeyRRNFHZCXJJIUDR-HSZRJFAPSA-N
MW421.54 g/mol
LogP4.29
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone

(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone (PubChem CID 7344095) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
PubChem CID7344095
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c29-25(27-15-12-21(13-16-27)17-20-7-2-1-3-8-20)23-10-6-14-26(19-23)18-22-9-4-5-11-24(22)28(30)31/h1-5,7-9,11,21,23H,6,10,12-19H2/t23-/m1/s1
InChIKeyRRNFHZCXJJIUDR-HSZRJFAPSA-N
XLogP4.29
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-benzylpiperidin-1-yl)-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]methanone
CID 3482407
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
(4-benzylpiperidin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 3783118
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone (CID 7344095) is (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone is O=C([C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is RRNFHZCXJJIUDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25(27-15-12-21(13-16-27)17-20-7-2-1-3-8-20)23-10-6-14-26(19-23)18-22-9-4-5-11-24(22)28(30)31/h1-5,7-9,11,21,23H,6,10,12-19H2/t23-/m1/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 421.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 7344095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).