(4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone

C25H29N3O4 — CID 2930735

IUPAC(4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H29N3O4/c29-24(21-8-10-23(11-9-21)28(31)32)27-14-4-7-22(18-27)25(30)26-15-12-20(13-16-26)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,22H,4,7,12-18H2
InChIKeyUKGMMAKTHWUPPX-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.93
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone (PubChem CID 2930735) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone
PubChem CID2930735
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H29N3O4/c29-24(21-8-10-23(11-9-21)28(31)32)27-14-4-7-22(18-27)25(30)26-15-12-20(13-16-26)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,22H,4,7,12-18H2
InChIKeyUKGMMAKTHWUPPX-UHFFFAOYSA-N
XLogP3.93
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone (CID 2930735) is (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone?
The InChIKey is UKGMMAKTHWUPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-24(21-8-10-23(11-9-21)28(31)32)27-14-4-7-22(18-27)25(30)26-15-12-20(13-16-26)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,22H,4,7,12-18H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone has a molecular weight of 435.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(4-nitrobenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 2930735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).