4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride

C19H20ClN5O2 — CID 89499661

IUPAC4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C(N)=O)cc3)c2cn1.Cl
InChIInChI=1S/C19H19N5O2.ClH/c1-2-21-19(26)24-17-10-13-4-3-5-16(15(13)11-22-17)23-14-8-6-12(7-9-14)18(20)25;/h3-11,23H,2H2,1H3,(H2,20,25)(H2,21,22,24,26);1H
InChIKeyPGQJEVVRCPJOLP-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.64
Rot. Bonds5

About 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride

4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride (PubChem CID 89499661) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
PubChem CID89499661
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C(N)=O)cc3)c2cn1.Cl
InChIInChI=1S/C19H19N5O2.ClH/c1-2-21-19(26)24-17-10-13-4-3-5-16(15(13)11-22-17)23-14-8-6-12(7-9-14)18(20)25;/h3-11,23H,2H2,1H3,(H2,20,25)(H2,21,22,24,26);1H
InChIKeyPGQJEVVRCPJOLP-UHFFFAOYSA-N
XLogP3.64
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 89499827
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
CID 67449051
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
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
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride?
The IUPAC name of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride (CID 89499661) is 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride is CCNC(=O)Nc1cc2cccc(Nc3ccc(C(N)=O)cc3)c2cn1.Cl.
What is the InChIKey of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride?
The InChIKey is PGQJEVVRCPJOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.ClH/c1-2-21-19(26)24-17-10-13-4-3-5-16(15(13)11-22-17)23-14-8-6-12(7-9-14)18(20)25;/h3-11,23H,2H2,1H3,(H2,20,25)(H2,21,22,24,26);1H.
What are the key properties of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride?
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride has a molecular weight of 385.86 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 89499661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).