3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide

C20H21N5O2 — CID 67447946

IUPAC3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(C(=O)NC)c3)c2cn1
InChIInChI=1S/C20H21N5O2/c1-3-22-20(27)25-18-11-13-6-5-9-17(16(13)12-23-18)24-15-8-4-7-14(10-15)19(26)21-2/h4-12,24H,3H2,1-2H3,(H,21,26)(H2,22,23,25,27)
InChIKeyUHCYDGOIKRXCAU-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.48
Rot. Bonds5

About 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide

3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide (PubChem CID 67447946) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
PubChem CID67447946
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(C(=O)NC)c3)c2cn1
InChIInChI=1S/C20H21N5O2/c1-3-22-20(27)25-18-11-13-6-5-9-17(16(13)12-23-18)24-15-8-4-7-14(10-15)19(26)21-2/h4-12,24H,3H2,1-2H3,(H,21,26)(H2,22,23,25,27)
InChIKeyUHCYDGOIKRXCAU-UHFFFAOYSA-N
XLogP3.48
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 89499827
tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
CID 67449051
1-ethyl-3-[8-(imidazo[1,2-a]pyridin-7-ylamino)isoquinolin-3-yl]urea
CID 67449904
methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
CID 67449562
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide (CID 67447946) is 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide is CCNC(=O)Nc1cc2cccc(Nc3cccc(C(=O)NC)c3)c2cn1.
What is the InChIKey of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide?
The InChIKey is UHCYDGOIKRXCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-22-20(27)25-18-11-13-6-5-9-17(16(13)12-23-18)24-15-8-4-7-14(10-15)19(26)21-2/h4-12,24H,3H2,1-2H3,(H,21,26)(H2,22,23,25,27).
What are the key properties of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide?
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide has a molecular weight of 363.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 67447946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).