3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide

C20H23N3O — CID 121153626

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H23N3O/c1-15-6-8-18(9-7-15)21-20(24)23-13-19(14-23)22-11-10-16-4-2-3-5-17(16)12-22/h2-9,19H,10-14H2,1H3,(H,21,24)
InChIKeyPJOCIVSPCQEMOL-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.27
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide (PubChem CID 121153626) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
PubChem CID121153626
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC(N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C20H23N3O/c1-15-6-8-18(9-7-15)21-20(24)23-13-19(14-23)22-11-10-16-4-2-3-5-17(16)12-22/h2-9,19H,10-14H2,1H3,(H,21,24)
InChIKeyPJOCIVSPCQEMOL-UHFFFAOYSA-N
XLogP3.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 121153604
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 121153630
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N-phenyl-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23140407
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide (CID 121153626) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide is Cc1ccc(NC(=O)N2CC(N3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide?
The InChIKey is PJOCIVSPCQEMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-6-8-18(9-7-15)21-20(24)23-13-19(14-23)22-11-10-16-4-2-3-5-17(16)12-22/h2-9,19H,10-14H2,1H3,(H,21,24).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 121153626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).