2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide

C27H37N3O3 — CID 4233840

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C27H37N3O3/c1-5-33-16-8-14-28-26(32)23-17-22(29-25(31)18-27(2,3)4)11-12-24(23)30-15-13-20-9-6-7-10-21(20)19-30/h6-7,9-12,17H,5,8,13-16,18-19H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyAFZRERFDOXOWRC-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.78
Rot. Bonds9

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide (PubChem CID 4233840) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
PubChem CID4233840
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C27H37N3O3/c1-5-33-16-8-14-28-26(32)23-17-22(29-25(31)18-27(2,3)4)11-12-24(23)30-15-13-20-9-6-7-10-21(20)19-30/h6-7,9-12,17H,5,8,13-16,18-19H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyAFZRERFDOXOWRC-UHFFFAOYSA-N
XLogP4.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide with MolForge

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Related Compounds

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-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)benzamide
CID 3400242
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(ethylcarbamoylamino)-N-(3-methoxypropyl)benzamide
CID 4209117
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 3968454
5-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 5106369
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
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(propanoylamino)benzamide
CID 4027553
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500201
N-(3-ethoxypropyl)-5-[(2-methoxyacetyl)amino]-2-piperidin-1-ylbenzamide
CID 3313832
N-[2-(diethylamino)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(nonanoylamino)benzamide
CID 3907627

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide (CID 4233840) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide?
The InChIKey is AFZRERFDOXOWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-5-33-16-8-14-28-26(32)23-17-22(29-25(31)18-27(2,3)4)11-12-24(23)30-15-13-20-9-6-7-10-21(20)19-30/h6-7,9-12,17H,5,8,13-16,18-19H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide has a molecular weight of 451.61 g/mol, XLogP of 4.78, 9 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)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 4233840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).