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

C28H31N3O4 — CID 3968454

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide
SMILESCOCCCNC(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H31N3O4/c1-34-17-7-15-29-28(33)25-18-23(30-27(32)20-35-24-10-3-2-4-11-24)12-13-26(25)31-16-14-21-8-5-6-9-22(21)19-31/h2-6,8-13,18H,7,14-17,19-20H2,1H3,(H,29,33)(H,30,32)
InChIKeyLUGBTWGOYCIYRX-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.03
Rot. Bonds10

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide (PubChem CID 3968454) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide
PubChem CID3968454
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide
SMILESCOCCCNC(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H31N3O4/c1-34-17-7-15-29-28(33)25-18-23(30-27(32)20-35-24-10-3-2-4-11-24)12-13-26(25)31-16-14-21-8-5-6-9-22(21)19-31/h2-6,8-13,18H,7,14-17,19-20H2,1H3,(H,29,33)(H,30,32)
InChIKeyLUGBTWGOYCIYRX-UHFFFAOYSA-N
XLogP4.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 1063189
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
CID 4209117
N-(2-methoxyethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3899934
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 3989327
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500205
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500201
N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 4579884
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
CID 4233840
5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)benzamide
CID 4042733
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 1066393
5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751472
N-(2-morpholin-4-ylethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42751272

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide (CID 3968454) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide is COCCCNC(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
The InChIKey is LUGBTWGOYCIYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-34-17-7-15-29-28(33)25-18-23(30-27(32)20-35-24-10-3-2-4-11-24)12-13-26(25)31-16-14-21-8-5-6-9-22(21)19-31/h2-6,8-13,18H,7,14-17,19-20H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide has a molecular weight of 473.57 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide is sourced from PubChem (CID 3968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).