2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one

C24H37ClN2O2 — CID 143704651

IUPAC2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)O)C1.CCC1CCCCC1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClN.C8H15NO2.C8H16/c1-6-2-3-7(5-10)8(9)4-6;1-6-3-4-9(5-6)8(11)7(2)10;1-2-8-6-4-3-5-7-8/h2-4H,1H3;6-7,10H,3-5H2,1-2H3;8H,2-7H2,1H3
InChIKeyUMQGHXXNNGQISA-UHFFFAOYSA-N
MW421.03 g/mol
LogP5.73
Rot. Bonds2

About 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one

2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 143704651) has the molecular formula C24H37ClN2O2 and a molecular weight of 421.03 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID143704651
Molecular FormulaC24H37ClN2O2
Molecular Weight421.03 g/mol
Exact Mass420.25
IUPAC Name2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)O)C1.CCC1CCCCC1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClN.C8H15NO2.C8H16/c1-6-2-3-7(5-10)8(9)4-6;1-6-3-4-9(5-6)8(11)7(2)10;1-2-8-6-4-3-5-7-8/h2-4H,1H3;6-7,10H,3-5H2,1-2H3;8H,2-7H2,1H3
InChIKeyUMQGHXXNNGQISA-UHFFFAOYSA-N
XLogP5.73
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.03
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-1,4-dimethylbenzene;ethylcyclohexane;formic acid;3-methyl-1-pentan-3-ylpyrrolidine;propane
CID 143704447
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 143704534
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
CID 143704660
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704354
2-chloro-4-[(2-fluorocyclohexa-1,5-dien-1-yl)methyl-[(3S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 71091515

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one (CID 143704651) is 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)O)C1.CCC1CCCCC1.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is UMQGHXXNNGQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN.C8H15NO2.C8H16/c1-6-2-3-7(5-10)8(9)4-6;1-6-3-4-9(5-6)8(11)7(2)10;1-2-8-6-4-3-5-7-8/h2-4H,1H3;6-7,10H,3-5H2,1-2H3;8H,2-7H2,1H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one?
2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 421.03 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 143704651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).