1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea

C19H20N4O — CID 141308384

IUPAC1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C)cc3)c2cn1
InChIInChI=1S/C19H20N4O/c1-3-20-19(24)23-18-11-14-5-4-6-17(16(14)12-21-18)22-15-9-7-13(2)8-10-15/h4-12,22H,3H2,1-2H3,(H2,20,21,23,24)
InChIKeyMISKCDPIRKHVJT-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.43
Rot. Bonds4

About 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea

1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea (PubChem CID 141308384) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
PubChem CID141308384
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C)cc3)c2cn1
InChIInChI=1S/C19H20N4O/c1-3-20-19(24)23-18-11-14-5-4-6-17(16(14)12-21-18)22-15-9-7-13(2)8-10-15/h4-12,22H,3H2,1-2H3,(H2,20,21,23,24)
InChIKeyMISKCDPIRKHVJT-UHFFFAOYSA-N
XLogP4.43
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 89499827
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
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 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea (CID 141308384) is 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2cccc(Nc3ccc(C)cc3)c2cn1.
What is the InChIKey of 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea?
The InChIKey is MISKCDPIRKHVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-3-20-19(24)23-18-11-14-5-4-6-17(16(14)12-21-18)22-15-9-7-13(2)8-10-15/h4-12,22H,3H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea?
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea has a molecular weight of 320.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea is sourced from PubChem (CID 141308384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).