4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene

C30H43ClN2O — CID 143629419

IUPAC4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
SMILESCCC(C)C1CC(=O)N(C(CC)CC)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H25NO.C9H12.C8H6ClN/c1-5-10(4)11-8-13(15)14(9-11)12(6-2)7-3;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h10-12H,5-9H2,1-4H3;4-7H,3H2,1-2H3;2-4H,1H3
InChIKeySLQQPQJDLOKNNI-UHFFFAOYSA-N
MW483.14 g/mol
LogP8.15
Rot. Bonds6

About 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene

4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene (PubChem CID 143629419) has the molecular formula C30H43ClN2O and a molecular weight of 483.14 g/mol. Its IUPAC name is 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene.

Molecular Properties

Compound Name4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
PubChem CID143629419
Molecular FormulaC30H43ClN2O
Molecular Weight483.14 g/mol
Exact Mass482.31
IUPAC Name4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
SMILESCCC(C)C1CC(=O)N(C(CC)CC)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H25NO.C9H12.C8H6ClN/c1-5-10(4)11-8-13(15)14(9-11)12(6-2)7-3;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h10-12H,5-9H2,1-4H3;4-7H,3H2,1-2H3;2-4H,1H3
InChIKeySLQQPQJDLOKNNI-UHFFFAOYSA-N
XLogP8.15
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.14
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene?
The IUPAC name of 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene (CID 143629419) is 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene.
What is the SMILES notation for 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene?
The canonical SMILES for 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene is CCC(C)C1CC(=O)N(C(CC)CC)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene?
The InChIKey is SLQQPQJDLOKNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C9H12.C8H6ClN/c1-5-10(4)11-8-13(15)14(9-11)12(6-2)7-3;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h10-12H,5-9H2,1-4H3;4-7H,3H2,1-2H3;2-4H,1H3.
What are the key properties of 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene?
4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene has a molecular weight of 483.14 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene is sourced from PubChem (CID 143629419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).