1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron

C22H28NO+ — CID 174624390

IUPAC1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron
SMILESCC(=O)c1ccc(CCC2CC(Nc3ccccc3)CC2C)cc1.[H+]
InChIInChI=1S/C22H27NO/c1-16-14-22(23-21-6-4-3-5-7-21)15-20(16)13-10-18-8-11-19(12-9-18)17(2)24/h3-9,11-12,16,20,22-23H,10,13-15H2,1-2H3/p+1
InChIKeyHKAKGTVNGVBOOB-UHFFFAOYSA-O
MW322.47 g/mol
LogP5.46
Rot. Bonds6

About 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron

1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron (PubChem CID 174624390) has the molecular formula C22H28NO+ and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron.

Molecular Properties

Compound Name1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron
PubChem CID174624390
Molecular FormulaC22H28NO+
Molecular Weight322.47 g/mol
Exact Mass322.22
IUPAC Name1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron
SMILESCC(=O)c1ccc(CCC2CC(Nc3ccccc3)CC2C)cc1.[H+]
InChIInChI=1S/C22H27NO/c1-16-14-22(23-21-6-4-3-5-7-21)15-20(16)13-10-18-8-11-19(12-9-18)17(2)24/h3-9,11-12,16,20,22-23H,10,13-15H2,1-2H3/p+1
InChIKeyHKAKGTVNGVBOOB-UHFFFAOYSA-O
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron?
The IUPAC name of 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron (CID 174624390) is 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron.
What is the SMILES notation for 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron?
The canonical SMILES for 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron is CC(=O)c1ccc(CCC2CC(Nc3ccccc3)CC2C)cc1.[H+].
What is the InChIKey of 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron?
The InChIKey is HKAKGTVNGVBOOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27NO/c1-16-14-22(23-21-6-4-3-5-7-21)15-20(16)13-10-18-8-11-19(12-9-18)17(2)24/h3-9,11-12,16,20,22-23H,10,13-15H2,1-2H3/p+1.
What are the key properties of 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron?
1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron has a molecular weight of 322.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-anilino-2-methylcyclopentyl)ethyl]phenyl]ethanone;hydron is sourced from PubChem (CID 174624390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).