2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one

C22H27N3O — CID 134788442

IUPAC2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESCN(C)c1ccc(CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H27N3O/c1-23(2)19-9-7-17(8-10-19)15-24-13-11-20(12-14-24)25-16-18-5-3-4-6-21(18)22(25)26/h3-10,20H,11-16H2,1-2H3
InChIKeyQTQRGCLJCAHFKG-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.37
Rot. Bonds4

About 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 134788442) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID134788442
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESCN(C)c1ccc(CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H27N3O/c1-23(2)19-9-7-17(8-10-19)15-24-13-11-20(12-14-24)25-16-18-5-3-4-6-21(18)22(25)26/h3-10,20H,11-16H2,1-2H3
InChIKeyQTQRGCLJCAHFKG-UHFFFAOYSA-N
XLogP3.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753
6-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
CID 134792844
6-(1-benzylpiperidin-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50952033
methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051197
2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
CID 12043715
4-[[4-[2-(2-fluorophenyl)-2H-1,3-thiazol-3-yl]piperidin-1-yl]methyl]-N,N-dimethylaniline
CID 141324712
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]oxyacetic acid
CID 65065662
1-acetyl-3-(1-benzylpiperidin-4-yl)-2H-quinazolin-4-one
CID 139817345
1-N-(1-benzylpiperidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 90316616
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one (CID 134788442) is 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one is CN(C)c1ccc(CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is QTQRGCLJCAHFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-23(2)19-9-7-17(8-10-19)15-24-13-11-20(12-14-24)25-16-18-5-3-4-6-21(18)22(25)26/h3-10,20H,11-16H2,1-2H3.
What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 349.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134788442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).