2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H24ClN3O2 — CID 55897405

IUPAC2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNc1ccc(Cl)cc1C(=O)N1CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H24ClN3O2/c23-18-7-8-20(19(13-18)22(28)25-10-3-4-11-25)24-14-21(27)26-12-9-16-5-1-2-6-17(16)15-26/h1-2,5-8,13,24H,3-4,9-12,14-15H2
InChIKeyKSNRDWIGFAYVPO-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.57
Rot. Bonds4

About 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 55897405) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID55897405
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNc1ccc(Cl)cc1C(=O)N1CCCC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H24ClN3O2/c23-18-7-8-20(19(13-18)22(28)25-10-3-4-11-25)24-14-21(27)26-12-9-16-5-1-2-6-17(16)15-26/h1-2,5-8,13,24H,3-4,9-12,14-15H2
InChIKeyKSNRDWIGFAYVPO-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 33163163
N-[(4-chlorophenyl)methyl]-2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 55897278
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63155033
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
azepan-1-yl-(5-chloro-2-hydrazinylphenyl)methanone
CID 62248828
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55898307
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 55897405) is 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CNc1ccc(Cl)cc1C(=O)N1CCCC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is KSNRDWIGFAYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-18-7-8-20(19(13-18)22(28)25-10-3-4-11-25)24-14-21(27)26-12-9-16-5-1-2-6-17(16)15-26/h1-2,5-8,13,24H,3-4,9-12,14-15H2.
What are the key properties of 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 397.91 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(pyrrolidine-1-carbonyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 55897405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).