1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea

C27H25N5O2 — CID 126518552

IUPAC1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea
SMILESCOc1c(NCCNC(=O)Nc2cccc(C)c2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C27H25N5O2/c1-18-5-3-6-21(15-18)32-27(33)30-14-13-29-24-17-31-25-22(7-4-8-23(25)26(24)34-2)20-11-9-19(16-28)10-12-20/h3-12,15,17,29H,13-14H2,1-2H3,(H2,30,32,33)
InChIKeyOQCUZRNVCDDTDJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.32
Rot. Bonds7

About 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea

1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea (PubChem CID 126518552) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea
PubChem CID126518552
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea
SMILESCOc1c(NCCNC(=O)Nc2cccc(C)c2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C27H25N5O2/c1-18-5-3-6-21(15-18)32-27(33)30-14-13-29-24-17-31-25-22(7-4-8-23(25)26(24)34-2)20-11-9-19(16-28)10-12-20/h3-12,15,17,29H,13-14H2,1-2H3,(H2,30,32,33)
InChIKeyOQCUZRNVCDDTDJ-UHFFFAOYSA-N
XLogP5.32
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea
CID 126518445
ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
CID 126517958
propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
CID 126518188
3-(4-cyanoanilino)-N-(3-methylphenyl)propanamide
CID 109034224
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856
1-(3-methylphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217127
4-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407227
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylphenyl)urea
CID 6464688
2-(5-cyano-2-methylanilino)-N-(3-methylphenyl)acetamide
CID 62060345
4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407401
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594
1-(3-cyanophenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217348

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea (CID 126518552) is 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea is COc1c(NCCNC(=O)Nc2cccc(C)c2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is OQCUZRNVCDDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-5-3-6-21(15-18)32-27(33)30-14-13-29-24-17-31-25-22(7-4-8-23(25)26(24)34-2)20-11-9-19(16-28)10-12-20/h3-12,15,17,29H,13-14H2,1-2H3,(H2,30,32,33).
What are the key properties of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea?
1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 451.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 126518552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).