2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide

C29H24ClN3O — CID 156906489

IUPAC2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide
SMILESCN(Cc1cccc2ccccc12)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
InChIInChI=1S/C29H24ClN3O/c1-33(19-23-10-6-9-21-7-2-4-11-26(21)23)25-14-20(13-24(30)16-25)15-29(34)32-28-18-31-17-22-8-3-5-12-27(22)28/h2-14,16-18H,15,19H2,1H3,(H,32,34)
InChIKeyQWAHTESKWRFBSB-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.86
Rot. Bonds6

About 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide

2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide (PubChem CID 156906489) has the molecular formula C29H24ClN3O and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide
PubChem CID156906489
Molecular FormulaC29H24ClN3O
Molecular Weight465.98 g/mol
Exact Mass465.16
IUPAC Name2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide
SMILESCN(Cc1cccc2ccccc12)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1
InChIInChI=1S/C29H24ClN3O/c1-33(19-23-10-6-9-21-7-2-4-11-26(21)23)25-14-20(13-24(30)16-25)15-29(34)32-28-18-31-17-22-8-3-5-12-27(22)28/h2-14,16-18H,15,19H2,1H3,(H,32,34)
InChIKeyQWAHTESKWRFBSB-UHFFFAOYSA-N
XLogP6.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
CID 169423247
2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide
CID 156906483
2-(3-chlorophenyl)-N-[7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide
CID 169408364
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
CID 156906657
2-[benzyl(methyl)amino]-N-naphthalen-1-ylacetamide
CID 8901088
N-[(3-chlorophenyl)methyl]-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9304232
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 26510093
N-(2-ethylphenyl)-2-naphthalen-1-ylacetamide
CID 1228282
N-naphthalen-1-yl-2-naphthalen-2-ylacetamide
CID 16849654
N-(4-chloro-2-methylphenyl)-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84568214
N-[(3,5-dichlorophenyl)methyl]-2-isoquinolin-5-ylpropanamide
CID 22032667

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide (CID 156906489) is 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide is CN(Cc1cccc2ccccc12)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1.
What is the InChIKey of 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide?
The InChIKey is QWAHTESKWRFBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O/c1-33(19-23-10-6-9-21-7-2-4-11-26(21)23)25-14-20(13-24(30)16-25)15-29(34)32-28-18-31-17-22-8-3-5-12-27(22)28/h2-14,16-18H,15,19H2,1H3,(H,32,34).
What are the key properties of 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide?
2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide has a molecular weight of 465.98 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).