3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide

C19H19N5O2 — CID 67450696

IUPAC3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(C(N)=O)c3)c2cn1
InChIInChI=1S/C19H19N5O2/c1-2-21-19(26)24-17-10-12-5-4-8-16(15(12)11-22-17)23-14-7-3-6-13(9-14)18(20)25/h3-11,23H,2H2,1H3,(H2,20,25)(H2,21,22,24,26)
InChIKeyWNDCKDXKBTVGBK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.22
Rot. Bonds5

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

3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide (PubChem CID 67450696) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
PubChem CID67450696
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(C(N)=O)c3)c2cn1
InChIInChI=1S/C19H19N5O2/c1-2-21-19(26)24-17-10-12-5-4-8-16(15(12)11-22-17)23-14-7-3-6-13(9-14)18(20)25/h3-11,23H,2H2,1H3,(H2,20,25)(H2,21,22,24,26)
InChIKeyWNDCKDXKBTVGBK-UHFFFAOYSA-N
XLogP3.22
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
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]benzamide?
The IUPAC name of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide (CID 67450696) is 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide.
What is the SMILES notation for 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide?
The canonical SMILES for 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide is CCNC(=O)Nc1cc2cccc(Nc3cccc(C(N)=O)c3)c2cn1.
What is the InChIKey of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide?
The InChIKey is WNDCKDXKBTVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-21-19(26)24-17-10-12-5-4-8-16(15(12)11-22-17)23-14-7-3-6-13(9-14)18(20)25/h3-11,23H,2H2,1H3,(H2,20,25)(H2,21,22,24,26).
What are the key properties of 3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide?
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide has a molecular weight of 349.39 g/mol, XLogP of 3.22, 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]benzamide is sourced from PubChem (CID 67450696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).