N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide

C18H17N3O — CID 59857964

IUPACN-isoquinolin-6-yl-2-(3-methylanilino)acetamide
SMILESCC1=CC(=CC=C1)NCC(=O)NC2=CC3=C(C=C2)C=NC=C3
InChIInChI=1S/C18H17N3O/c1-13-3-2-4-16(9-13)20-12-18(22)21-17-6-5-15-11-19-8-7-14(15)10-17/h2-11,20H,12H2,1H3,(H,21,22)
InChIKeyUVAFOISMNCQCNE-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.40
Rot. Bonds4

About N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide

N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide (PubChem CID 59857964) has the molecular formula C18H17N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is N-isoquinolin-6-yl-2-(3-methylanilino)acetamide.

Molecular Properties

Compound NameN-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide
PubChem CID59857964
Molecular FormulaC18H17N3O
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC NameN-isoquinolin-6-yl-2-(3-methylanilino)acetamide
SMILESCC1=CC(=CC=C1)NCC(=O)NC2=CC3=C(C=C2)C=NC=C3
InChIInChI=1S/C18H17N3O/c1-13-3-2-4-16(9-13)20-12-18(22)21-17-6-5-15-11-19-8-7-14(15)10-17/h2-11,20H,12H2,1H3,(H,21,22)
InChIKeyUVAFOISMNCQCNE-UHFFFAOYSA-N
XLogP3.40
TPSA54.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity373

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide?
The IUPAC name of N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide (CID 59857964) is N-isoquinolin-6-yl-2-(3-methylanilino)acetamide.
What is the SMILES notation for N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide?
The canonical SMILES for N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide is CC1=CC(=CC=C1)NCC(=O)NC2=CC3=C(C=C2)C=NC=C3.
What is the InChIKey of N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide?
The InChIKey is UVAFOISMNCQCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-3-2-4-16(9-13)20-12-18(22)21-17-6-5-15-11-19-8-7-14(15)10-17/h2-11,20H,12H2,1H3,(H,21,22).
What are the key properties of N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide?
N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide has a molecular weight of 291.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(Isoquinolin-6-yl)-2-(m-tolylamino)acetamide is sourced from PubChem (CID 59857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).