N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide

C20H22ClN3O2 — CID 9031875

IUPACN-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22ClN3O2/c1-14-17(21)7-4-8-18(14)23-19(25)11-22-20(26)13-24-10-9-15-5-2-3-6-16(15)12-24/h2-8H,9-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyVABZCOKJTVPEDW-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.76
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide

N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide (PubChem CID 9031875) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide
PubChem CID9031875
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H22ClN3O2/c1-14-17(21)7-4-8-18(14)23-19(25)11-22-20(26)13-24-10-9-15-5-2-3-6-16(15)12-24/h2-8H,9-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyVABZCOKJTVPEDW-UHFFFAOYSA-N
XLogP2.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide (CID 9031875) is N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCc2ccccc2C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide?
The InChIKey is VABZCOKJTVPEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-14-17(21)7-4-8-18(14)23-19(25)11-22-20(26)13-24-10-9-15-5-2-3-6-16(15)12-24/h2-8H,9-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide has a molecular weight of 371.87 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 9031875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).