1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea

C20H18N4O2 — CID 86884686

IUPAC1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea
SMILESCOc1ccc2cc(NC(=O)NC(C)c3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C20H18N4O2/c1-13(15-5-3-14(12-21)4-6-15)22-20(25)23-17-8-9-18-16(11-17)7-10-19(24-18)26-2/h3-11,13H,1-2H3,(H2,22,23,25)
InChIKeyPCYBYHVDMKVAIS-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds4

About 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea

1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea (PubChem CID 86884686) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea
PubChem CID86884686
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea
SMILESCOc1ccc2cc(NC(=O)NC(C)c3ccc(C#N)cc3)ccc2n1
InChIInChI=1S/C20H18N4O2/c1-13(15-5-3-14(12-21)4-6-15)22-20(25)23-17-8-9-18-16(11-17)7-10-19(24-18)26-2/h3-11,13H,1-2H3,(H2,22,23,25)
InChIKeyPCYBYHVDMKVAIS-UHFFFAOYSA-N
XLogP4.00
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-(3H-benzimidazol-5-yl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108885829
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-(6-methoxy-3-pyridinyl)-3-(1-phenylethyl)urea
CID 47139416
1-(3,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108869400
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
(2S)-N-(4-cyanophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 26689476
1-naphthalen-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 45147279
1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
CID 51039137
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
4-[6-(1-aminoethyl)quinolin-2-yl]oxybenzonitrile
CID 68759568

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea (CID 86884686) is 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea is COc1ccc2cc(NC(=O)NC(C)c3ccc(C#N)cc3)ccc2n1.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea?
The InChIKey is PCYBYHVDMKVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13(15-5-3-14(12-21)4-6-15)22-20(25)23-17-8-9-18-16(11-17)7-10-19(24-18)26-2/h3-11,13H,1-2H3,(H2,22,23,25).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea?
1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea has a molecular weight of 346.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-3-(2-methoxyquinolin-6-yl)urea is sourced from PubChem (CID 86884686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).