N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

C24H28N4O3 — CID 3237972

IUPACN-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCN(CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)Cc1ccccc1
InChIInChI=1S/C24H28N4O3/c1-27(17-19-7-3-2-4-8-19)16-14-26-22(29)11-13-25-23(30)18-28-15-12-20-9-5-6-10-21(20)24(28)31/h2-10,12,15H,11,13-14,16-18H2,1H3,(H,25,30)(H,26,29)
InChIKeyROFRSULLXRWSMK-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.76
Rot. Bonds10

About N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (PubChem CID 3237972) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
PubChem CID3237972
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCN(CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)Cc1ccccc1
InChIInChI=1S/C24H28N4O3/c1-27(17-19-7-3-2-4-8-19)16-14-26-22(29)11-13-25-23(30)18-28-15-12-20-9-5-6-10-21(20)24(28)31/h2-10,12,15H,11,13-14,16-18H2,1H3,(H,25,30)(H,26,29)
InChIKeyROFRSULLXRWSMK-UHFFFAOYSA-N
XLogP1.76
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide with MolForge

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Related Compounds

3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(thiophen-2-ylmethyl)propanamide
CID 15994205
N-[3-[benzyl(methyl)amino]propyl]-3-indol-1-ylpropanamide
CID 18118692
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506302
N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 7023936
N-benzyl-N-methyl-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
CID 3242457
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46503338
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
3-[benzyl(methyl)amino]-N-(3-phenylpropyl)propanamide
CID 109020589

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (CID 3237972) is N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is CN(CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The InChIKey is ROFRSULLXRWSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27(17-19-7-3-2-4-8-19)16-14-26-22(29)11-13-25-23(30)18-28-15-12-20-9-5-6-10-21(20)24(28)31/h2-10,12,15H,11,13-14,16-18H2,1H3,(H,25,30)(H,26,29).
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide has a molecular weight of 420.51 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 3237972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).