N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide

C19H17N3O2 — CID 29372226

IUPACN-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C19H17N3O2/c1-13-5-7-14(8-6-13)19(24)21-12-18(23)22-17-4-2-3-15-11-20-10-9-16(15)17/h2-11H,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyCJKHUAPHQAULLZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.91
Rot. Bonds4

About N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide

N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide (PubChem CID 29372226) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide
PubChem CID29372226
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC NameN-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C19H17N3O2/c1-13-5-7-14(8-6-13)19(24)21-12-18(23)22-17-4-2-3-15-11-20-10-9-16(15)17/h2-11H,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyCJKHUAPHQAULLZ-UHFFFAOYSA-N
XLogP2.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]acetamide
CID 54928661
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
2-(2,5-dimethylphenoxy)-N-isoquinolin-5-ylacetamide
CID 8763215
2-ethoxy-N-isoquinolin-5-ylacetamide
CID 60719162
3-(ethylamino)-N-isoquinolin-5-ylpropanamide
CID 62831440
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151

Frequently Asked Questions

What is the IUPAC name of N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide (CID 29372226) is N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(=O)Nc2cccc3cnccc23)cc1.
What is the InChIKey of N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide?
The InChIKey is CJKHUAPHQAULLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-5-7-14(8-6-13)19(24)21-12-18(23)22-17-4-2-3-15-11-20-10-9-16(15)17/h2-11H,12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide?
N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide has a molecular weight of 319.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 29372226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).