[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone

C21H30N2O2 — CID 95140367

IUPAC[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone
SMILESCCCC[C@@H]1C=CCN1C(=O)C1(Oc2ccc(C)cc2)CCNCC1
InChIInChI=1S/C21H30N2O2/c1-3-4-6-18-7-5-16-23(18)20(24)21(12-14-22-15-13-21)25-19-10-8-17(2)9-11-19/h5,7-11,18,22H,3-4,6,12-16H2,1-2H3/t18-/m1/s1
InChIKeyBUVBAMNVYXXWQJ-GOSISDBHSA-N
MW342.48 g/mol
LogP3.45
Rot. Bonds6

About [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone

[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone (PubChem CID 95140367) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone
PubChem CID95140367
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone
SMILESCCCC[C@@H]1C=CCN1C(=O)C1(Oc2ccc(C)cc2)CCNCC1
InChIInChI=1S/C21H30N2O2/c1-3-4-6-18-7-5-16-23(18)20(24)21(12-14-22-15-13-21)25-19-10-8-17(2)9-11-19/h5,7-11,18,22H,3-4,6,12-16H2,1-2H3/t18-/m1/s1
InChIKeyBUVBAMNVYXXWQJ-GOSISDBHSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone 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

[4-[(2-methyl-3-pyridinyl)oxy]piperidin-4-yl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 95125713
(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 50976871
1-[4-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 95221192
[4-(4-chlorophenoxy)piperidin-4-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 50977359
4-(4-methylphenoxy)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide;hydrochloride
CID 154897274
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 95549980
N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
CID 95127349
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
CID 70757967
(2-butyl-2,5-dihydropyrrol-1-yl)-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 77085631
2-butyl-N-(2-phenylmethoxyethyl)-2,5-dihydropyrrole-1-carboxamide
CID 122572962
N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide;hydrochloride
CID 154897322
4-phenoxypiperidine-4-carboxylic acid;hydrochloride
CID 146675465

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone?
The IUPAC name of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone (CID 95140367) is [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone?
The canonical SMILES for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone is CCCC[C@@H]1C=CCN1C(=O)C1(Oc2ccc(C)cc2)CCNCC1.
What is the InChIKey of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone?
The InChIKey is BUVBAMNVYXXWQJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-4-6-18-7-5-16-23(18)20(24)21(12-14-22-15-13-21)25-19-10-8-17(2)9-11-19/h5,7-11,18,22H,3-4,6,12-16H2,1-2H3/t18-/m1/s1.
What are the key properties of [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone?
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone has a molecular weight of 342.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-[4-(4-methylphenoxy)piperidin-4-yl]methanone is sourced from PubChem (CID 95140367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).