N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide

C22H25N3O2 — CID 1066606

IUPACN-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1
InChIInChI=1S/C22H25N3O2/c1-2-21(26)23-18-9-10-20(19(13-18)22(27)24-17-7-8-17)25-12-11-15-5-3-4-6-16(15)14-25/h3-6,9-10,13,17H,2,7-8,11-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyODANINMYWXUXDC-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.49
Rot. Bonds5

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

N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide (PubChem CID 1066606) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
PubChem CID1066606
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1
InChIInChI=1S/C22H25N3O2/c1-2-21(26)23-18-9-10-20(19(13-18)22(27)24-17-7-8-17)25-12-11-15-5-3-4-6-16(15)14-25/h3-6,9-10,13,17H,2,7-8,11-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyODANINMYWXUXDC-UHFFFAOYSA-N
XLogP3.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 3608965
5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 1067428
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42752860
N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42661945
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 1053998
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
N-[3-(cyclohexylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide
CID 42752862
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3,3-dimethylbutanoylamino)-N-(3-ethoxypropyl)benzamide
CID 4233840
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 42753033
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-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide?
The IUPAC name of N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide (CID 1066606) is N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide.
What is the SMILES notation for N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide?
The canonical SMILES for N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide is CCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide?
The InChIKey is ODANINMYWXUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-21(26)23-18-9-10-20(19(13-18)22(27)24-17-7-8-17)25-12-11-15-5-3-4-6-16(15)14-25/h3-6,9-10,13,17H,2,7-8,11-12,14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide?
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide has a molecular weight of 363.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide is sourced from PubChem (CID 1066606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).