methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate

C19H27ClN2O3 — CID 86984115

IUPACmethyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCCCCNC(=O)C1CCN(C(C(=O)OC)c2ccccc2Cl)CC1
InChIInChI=1S/C19H27ClN2O3/c1-3-4-11-21-18(23)14-9-12-22(13-10-14)17(19(24)25-2)15-7-5-6-8-16(15)20/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,23)
InChIKeyAXLAXVNQPPIEHU-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.18
Rot. Bonds7

About methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate

methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 86984115) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID86984115
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Namemethyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCCCCNC(=O)C1CCN(C(C(=O)OC)c2ccccc2Cl)CC1
InChIInChI=1S/C19H27ClN2O3/c1-3-4-11-21-18(23)14-9-12-22(13-10-14)17(19(24)25-2)15-7-5-6-8-16(15)20/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,23)
InChIKeyAXLAXVNQPPIEHU-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
N-butyl-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152559
N-butyl-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 95158904
N-butyl-1-propan-2-ylpiperidine-4-carboxamide;ethane
CID 169158864
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
N-butyl-1-[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 37211402
1-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-pentylpiperidine-4-carboxamide
CID 55828595
N-butyl-1-formylpiperidine-4-carboxamide
CID 64992513
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
CID 159522196
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate (CID 86984115) is methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate is CCCCNC(=O)C1CCN(C(C(=O)OC)c2ccccc2Cl)CC1.
What is the InChIKey of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is AXLAXVNQPPIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-3-4-11-21-18(23)14-9-12-22(13-10-14)17(19(24)25-2)15-7-5-6-8-16(15)20/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate?
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 366.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 86984115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).