2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide

C21H29ClN2O3 — CID 167839021

IUPAC2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide
SMILESCC(C)(CNC(=O)CCl)C1CCN(C(=O)C2Cc3ccccc3CO2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-21(2,14-23-19(25)12-22)17-7-9-24(10-8-17)20(26)18-11-15-5-3-4-6-16(15)13-27-18/h3-6,17-18H,7-14H2,1-2H3,(H,23,25)
InChIKeyKNJDGSVANFVMJY-UHFFFAOYSA-N
MW392.93 g/mol
LogP2.75
Rot. Bonds5

About 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide

2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide (PubChem CID 167839021) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide
PubChem CID167839021
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide
SMILESCC(C)(CNC(=O)CCl)C1CCN(C(=O)C2Cc3ccccc3CO2)CC1
InChIInChI=1S/C21H29ClN2O3/c1-21(2,14-23-19(25)12-22)17-7-9-24(10-8-17)20(26)18-11-15-5-3-4-6-16(15)13-27-18/h3-6,17-18H,7-14H2,1-2H3,(H,23,25)
InChIKeyKNJDGSVANFVMJY-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]acetamide
CID 115162294
N-[2-[1-[2-(1-benzofuran-3-yl)acetyl]piperidin-4-yl]-2-methylpropyl]-2-chloroacetamide
CID 167919805
3,4-dihydro-1H-isochromen-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629535
[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
CID 126892542
3,4-dihydro-1H-isochromen-3-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639291
(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 97426893
3,4-dihydro-1H-isochromen-3-yl-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91626972
2-[[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864322
[(3R)-3,4-dihydro-1H-isochromen-3-yl]-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]methanone
CID 100619286
2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
CID 166408853
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914400

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide (CID 167839021) is 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide is CC(C)(CNC(=O)CCl)C1CCN(C(=O)C2Cc3ccccc3CO2)CC1.
What is the InChIKey of 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide?
The InChIKey is KNJDGSVANFVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-21(2,14-23-19(25)12-22)17-7-9-24(10-8-17)20(26)18-11-15-5-3-4-6-16(15)13-27-18/h3-6,17-18H,7-14H2,1-2H3,(H,23,25).
What are the key properties of 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide?
2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide has a molecular weight of 392.93 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide is sourced from PubChem (CID 167839021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).