1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one

C20H25ClN2O3 — CID 172889138

IUPAC1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)(C(=O)N2CCC(Oc3ccccc3Cl)CC2)C1
InChIInChI=1S/C20H25ClN2O3/c1-3-18(24)23-13-10-20(2,14-23)19(25)22-11-8-15(9-12-22)26-17-7-5-4-6-16(17)21/h3-7,15H,1,8-14H2,2H3
InChIKeyXGKXIVOMQLCKMN-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.13
Rot. Bonds4

About 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172889138) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172889138
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C)(C(=O)N2CCC(Oc3ccccc3Cl)CC2)C1
InChIInChI=1S/C20H25ClN2O3/c1-3-18(24)23-13-10-20(2,14-23)19(25)22-11-8-15(9-12-22)26-17-7-5-4-6-16(17)21/h3-7,15H,1,8-14H2,2H3
InChIKeyXGKXIVOMQLCKMN-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587269
2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoacetamide
CID 66875568
[4-(2-chlorophenoxy)piperidin-1-yl]-(oxiran-2-yl)methanone
CID 154879916
4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 70732695
1-[2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549413
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 70718116
(2S)-1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 95861244
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 70715112
(1-benzoylpiperidin-4-yl)-[4-(2-chlorophenoxy)piperidin-1-yl]methanone
CID 91800796
(2S)-2-amino-1-[(3S)-3-(2-chlorophenoxy)pyrrolidin-1-yl]propan-1-one
CID 124593505
[4-(2-chlorophenoxy)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 75388459
1-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 70744445

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172889138) is 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C)(C(=O)N2CCC(Oc3ccccc3Cl)CC2)C1.
What is the InChIKey of 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XGKXIVOMQLCKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-3-18(24)23-13-10-20(2,14-23)19(25)22-11-8-15(9-12-22)26-17-7-5-4-6-16(17)21/h3-7,15H,1,8-14H2,2H3.
What are the key properties of 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 376.88 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).