[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone

C22H26N2O — CID 14577473

IUPAC[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CN3Cc4ccccc4C3)CC2)c1
InChIInChI=1S/C22H26N2O/c1-17-5-4-8-19(13-17)22(25)24-11-9-18(10-12-24)14-23-15-20-6-2-3-7-21(20)16-23/h2-8,13,18H,9-12,14-16H2,1H3
InChIKeyATLCQRWRYUTLHE-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.86
Rot. Bonds3

About [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone

[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 14577473) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID14577473
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CN3Cc4ccccc4C3)CC2)c1
InChIInChI=1S/C22H26N2O/c1-17-5-4-8-19(13-17)22(25)24-11-9-18(10-12-24)14-23-15-20-6-2-3-7-21(20)16-23/h2-8,13,18H,9-12,14-16H2,1H3
InChIKeyATLCQRWRYUTLHE-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone (CID 14577473) is [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(CN3Cc4ccccc4C3)CC2)c1.
What is the InChIKey of [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is ATLCQRWRYUTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17-5-4-8-19(13-17)22(25)24-11-9-18(10-12-24)14-23-15-20-6-2-3-7-21(20)16-23/h2-8,13,18H,9-12,14-16H2,1H3.
What are the key properties of [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone?
[4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 334.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dihydroisoindol-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 14577473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).