1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea

C21H24N4O2 — CID 67448151

IUPAC1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cc(NCc3cccc(OC)c3)cc(C)c2cn1
InChIInChI=1S/C21H24N4O2/c1-4-22-21(26)25-20-11-16-10-17(8-14(2)19(16)13-24-20)23-12-15-6-5-7-18(9-15)27-3/h5-11,13,23H,4,12H2,1-3H3,(H2,22,24,25,26)
InChIKeyYKMXGJKJIVLLQV-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.31
Rot. Bonds6

About 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea

1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea (PubChem CID 67448151) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
PubChem CID67448151
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cc(NCc3cccc(OC)c3)cc(C)c2cn1
InChIInChI=1S/C21H24N4O2/c1-4-22-21(26)25-20-11-16-10-17(8-14(2)19(16)13-24-20)23-12-15-6-5-7-18(9-15)27-3/h5-11,13,23H,4,12H2,1-3H3,(H2,22,24,25,26)
InChIKeyYKMXGJKJIVLLQV-UHFFFAOYSA-N
XLogP4.31
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea with MolForge

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Related Compounds

1-ethyl-3-[8-methyl-6-(pyridin-4-ylmethylamino)isoquinolin-3-yl]urea;hydrochloride
CID 67446869
1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea
CID 67447951
1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
CID 67449892
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
CID 67449451
1-(4-bromo-2-pyridinyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898437
2-(2,6-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495693
1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 67449436
1-(2-chloro-4,6-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898402
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 52793571
N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 17367859
ethyl 2-[4-[(3-methoxyphenyl)methylcarbamoylamino]phenoxy]acetate
CID 99783925
2-(2,3-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 8921514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea (CID 67448151) is 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea is CCNC(=O)Nc1cc2cc(NCc3cccc(OC)c3)cc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea?
The InChIKey is YKMXGJKJIVLLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-22-21(26)25-20-11-16-10-17(8-14(2)19(16)13-24-20)23-12-15-6-5-7-18(9-15)27-3/h5-11,13,23H,4,12H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea?
1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea has a molecular weight of 364.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea is sourced from PubChem (CID 67448151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).