1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea

C21H20FN5O2 — CID 43813688

IUPAC1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H20FN5O2/c1-2-29-18-7-8-19-14(12-18)11-15(13-23)20(27-19)24-9-10-25-21(28)26-17-5-3-16(22)4-6-17/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyQUFJOHPNAHUAHB-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.88
Rot. Bonds7

About 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea (PubChem CID 43813688) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
PubChem CID43813688
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H20FN5O2/c1-2-29-18-7-8-19-14(12-18)11-15(13-23)20(27-19)24-9-10-25-21(28)26-17-5-3-16(22)4-6-17/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyQUFJOHPNAHUAHB-UHFFFAOYSA-N
XLogP3.88
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 1143750
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
6-ethoxy-2-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 1454377
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 43813654

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea (CID 43813688) is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea is CCOc1ccc2nc(NCCNC(=O)Nc3ccc(F)cc3)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea?
The InChIKey is QUFJOHPNAHUAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-2-29-18-7-8-19-14(12-18)11-15(13-23)20(27-19)24-9-10-25-21(28)26-17-5-3-16(22)4-6-17/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea?
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea has a molecular weight of 393.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 43813688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).