3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one

C29H33N3O3 — CID 5006046

IUPAC3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCC(c3nccn3CCCCOCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H33N3O3/c33-27-20-26(24-10-4-5-11-25(24)27)29(34)32-16-12-23(13-17-32)28-30-14-18-31(28)15-6-7-19-35-21-22-8-2-1-3-9-22/h1-5,8-11,14,18,23,26H,6-7,12-13,15-17,19-21H2
InChIKeyRIQNYCVPLQBBBW-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.96
Rot. Bonds9

About 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one

3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 5006046) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID5006046
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCC(c3nccn3CCCCOCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H33N3O3/c33-27-20-26(24-10-4-5-11-25(24)27)29(34)32-16-12-23(13-17-32)28-30-14-18-31(28)15-6-7-19-35-21-22-8-2-1-3-9-22/h1-5,8-11,14,18,23,26H,6-7,12-13,15-17,19-21H2
InChIKeyRIQNYCVPLQBBBW-UHFFFAOYSA-N
XLogP4.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 5174025
(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3540469
(E)-3-(5-nitrofuran-2-yl)-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 6116328
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3252029
[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 97275791
3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one
CID 3439174
[4-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 72882305
(2R)-1-[4-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-phenylpropan-1-one
CID 97206870
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 5173775
[4-[4-[1-[2-(2-ethoxyethoxy)ethyl]imidazol-2-yl]piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 3867153
4-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 72867590
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one (CID 5006046) is 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCC(c3nccn3CCCCOCc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is RIQNYCVPLQBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c33-27-20-26(24-10-4-5-11-25(24)27)29(34)32-16-12-23(13-17-32)28-30-14-18-31(28)15-6-7-19-35-21-22-8-2-1-3-9-22/h1-5,8-11,14,18,23,26H,6-7,12-13,15-17,19-21H2.
What are the key properties of 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 471.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 5006046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).