4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride

C21H24ClN5O2 — CID 89499827

IUPAC4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C(=O)N(C)C)cc3)c2cn1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-4-22-21(28)25-19-12-15-6-5-7-18(17(15)13-23-19)24-16-10-8-14(9-11-16)20(27)26(2)3;/h5-13,24H,4H2,1-3H3,(H2,22,23,25,28);1H
InChIKeyCOPHJQUBPSXOHL-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.24
Rot. Bonds5

About 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride

4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 89499827) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
PubChem CID89499827
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C(=O)N(C)C)cc3)c2cn1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-4-22-21(28)25-19-12-15-6-5-7-18(17(15)13-23-19)24-16-10-8-14(9-11-16)20(27)26(2)3;/h5-13,24H,4H2,1-3H3,(H2,22,23,25,28);1H
InChIKeyCOPHJQUBPSXOHL-UHFFFAOYSA-N
XLogP4.24
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
CID 67449051
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
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]-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride (CID 89499827) is 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride is CCNC(=O)Nc1cc2cccc(Nc3ccc(C(=O)N(C)C)cc3)c2cn1.Cl.
What is the InChIKey of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is COPHJQUBPSXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.ClH/c1-4-22-21(28)25-19-12-15-6-5-7-18(17(15)13-23-19)24-16-10-8-14(9-11-16)20(27)26(2)3;/h5-13,24H,4H2,1-3H3,(H2,22,23,25,28);1H.
What are the key properties of 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride?
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 89499827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).