1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea

C20H18FN5O — CID 43813654

IUPAC1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
SMILESCc1cccc2cc(C#N)c(NCCNC(=O)Nc3cccc(F)c3)nc12
InChIInChI=1S/C20H18FN5O/c1-13-4-2-5-14-10-15(12-22)19(26-18(13)14)23-8-9-24-20(27)25-17-7-3-6-16(21)11-17/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyAIZDNESBXFPOGX-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.79
Rot. Bonds5

About 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea (PubChem CID 43813654) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
PubChem CID43813654
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
SMILESCc1cccc2cc(C#N)c(NCCNC(=O)Nc3cccc(F)c3)nc12
InChIInChI=1S/C20H18FN5O/c1-13-4-2-5-14-10-15(12-22)19(26-18(13)14)23-8-9-24-20(27)25-17-7-3-6-16(21)11-17/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyAIZDNESBXFPOGX-UHFFFAOYSA-N
XLogP3.79
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3,5-dimethyl-4-pyridinyl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 134359780
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea
CID 45076687
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51685218
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51685217
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
8-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619490
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea
CID 43815152
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea (CID 43813654) is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea is Cc1cccc2cc(C#N)c(NCCNC(=O)Nc3cccc(F)c3)nc12.
What is the InChIKey of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is AIZDNESBXFPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13-4-2-5-14-10-15(12-22)19(26-18(13)14)23-8-9-24-20(27)25-17-7-3-6-16(21)11-17/h2-7,10-11H,8-9H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea?
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 363.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 43813654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).