5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide

C22H26ClN3O2 — CID 42751178

IUPAC5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(NC(=O)C(C)Cl)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O2/c1-14(2)24-22(28)19-12-18(25-21(27)15(3)23)8-9-20(19)26-11-10-16-6-4-5-7-17(16)13-26/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOKRQQEJOPYRSTB-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.95
Rot. Bonds5

About 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide

5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide (PubChem CID 42751178) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
PubChem CID42751178
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(NC(=O)C(C)Cl)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN3O2/c1-14(2)24-22(28)19-12-18(25-21(27)15(3)23)8-9-20(19)26-11-10-16-6-4-5-7-17(16)13-26/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyOKRQQEJOPYRSTB-UHFFFAOYSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 6548979
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 1063756
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 1064166
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751578
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 1053998
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 42751709
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide
CID 3314425
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
CID 4693590
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 3538442
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide?
The IUPAC name of 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide (CID 42751178) is 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide?
The canonical SMILES for 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(NC(=O)C(C)Cl)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide?
The InChIKey is OKRQQEJOPYRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(2)24-22(28)19-12-18(25-21(27)15(3)23)8-9-20(19)26-11-10-16-6-4-5-7-17(16)13-26/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide?
5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide has a molecular weight of 399.92 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42751178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).