[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C28H43N3O2 — CID 42881294

IUPAC[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCCCc1ccc(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)cc1
InChIInChI=1S/C28H43N3O2/c1-2-3-4-5-8-23-9-11-24(12-10-23)27(32)31-21-15-26(16-22-31)29-19-13-25(14-20-29)28(33)30-17-6-7-18-30/h9-12,25-26H,2-8,13-22H2,1H3
InChIKeyRWSJEEWNMQXKBN-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.75
Rot. Bonds8

About [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42881294) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42881294
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCCCc1ccc(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)cc1
InChIInChI=1S/C28H43N3O2/c1-2-3-4-5-8-23-9-11-24(12-10-23)27(32)31-21-15-26(16-22-31)29-19-13-25(14-20-29)28(33)30-17-6-7-18-30/h9-12,25-26H,2-8,13-22H2,1H3
InChIKeyRWSJEEWNMQXKBN-UHFFFAOYSA-N
XLogP4.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylpropyl)-1-[1-(4-pentylbenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42881072
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42881411
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
(4-ethylpiperazin-1-yl)-[1-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidin-4-yl]methanone
CID 42881412
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
(4-pyrrolidin-1-ylpiperidin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 56550837
[4-(9-cyclohexylnonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 70792444
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 42881294) is [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is CCCCCCc1ccc(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)cc1.
What is the InChIKey of [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RWSJEEWNMQXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-2-3-4-5-8-23-9-11-24(12-10-23)27(32)31-21-15-26(16-22-31)29-19-13-25(14-20-29)28(33)30-17-6-7-18-30/h9-12,25-26H,2-8,13-22H2,1H3.
What are the key properties of [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 453.67 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42881294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).