2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide

C28H31N3O3 — CID 1063189

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H31N3O3/c1-20(2)17-29-28(33)25-16-23(30-27(32)19-34-24-10-4-3-5-11-24)12-13-26(25)31-15-14-21-8-6-7-9-22(21)18-31/h3-13,16,20H,14-15,17-19H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyCLQXYTBGMMNPJA-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.65
Rot. Bonds8

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide (PubChem CID 1063189) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide
PubChem CID1063189
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H31N3O3/c1-20(2)17-29-28(33)25-16-23(30-27(32)19-34-24-10-4-3-5-11-24)12-13-26(25)31-15-14-21-8-6-7-9-22(21)18-31/h3-13,16,20H,14-15,17-19H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyCLQXYTBGMMNPJA-UHFFFAOYSA-N
XLogP4.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 3968454
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
CID 3706920
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide
CID 93005842
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 1063091
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide
CID 1064359
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide
CID 3663772
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 1053998
N-(2-methoxyethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3899934
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078
N-(2-morpholin-4-ylethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42751272
5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 42751178

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide (CID 1063189) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide is CC(C)CNC(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
The InChIKey is CLQXYTBGMMNPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20(2)17-29-28(33)25-16-23(30-27(32)19-34-24-10-4-3-5-11-24)12-13-26(25)31-15-14-21-8-6-7-9-22(21)18-31/h3-13,16,20H,14-15,17-19H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide has a molecular weight of 457.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide is sourced from PubChem (CID 1063189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).