1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea

C20H18FN5O — CID 45076687

IUPAC1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea
SMILESCc1cccc2cc(C#N)c(NCCN(C(N)=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C20H18FN5O/c1-13-3-2-4-14-11-15(12-22)19(25-18(13)14)24-9-10-26(20(23)27)17-7-5-16(21)6-8-17/h2-8,11H,9-10H2,1H3,(H2,23,27)(H,24,25)
InChIKeyCNDGLWRSZFJGTI-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea (PubChem CID 45076687) 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]-1-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea
PubChem CID45076687
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea
SMILESCc1cccc2cc(C#N)c(NCCN(C(N)=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C20H18FN5O/c1-13-3-2-4-14-11-15(12-22)19(25-18(13)14)24-9-10-26(20(23)27)17-7-5-16(21)6-8-17/h2-8,11H,9-10H2,1H3,(H2,23,27)(H,24,25)
InChIKeyCNDGLWRSZFJGTI-UHFFFAOYSA-N
XLogP3.55
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 43813654
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 3513318
8-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619490
3-[(3-cyano-8-methoxyquinolin-2-yl)amino]propanoic acid
CID 82233585
3-[(3-cyanoquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 103736415
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-(3-aminopropyl)-1-(4-fluorophenyl)urea
CID 43136215
2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
CID 44754481
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
N-tert-butyl-2-[(3-cyanoquinolin-2-yl)amino]acetamide
CID 79834245

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea (CID 45076687) is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea is Cc1cccc2cc(C#N)c(NCCN(C(N)=O)c3ccc(F)cc3)nc12.
What is the InChIKey of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea?
The InChIKey is CNDGLWRSZFJGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13-3-2-4-14-11-15(12-22)19(25-18(13)14)24-9-10-26(20(23)27)17-7-5-16(21)6-8-17/h2-8,11H,9-10H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea?
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea has a molecular weight of 363.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 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]-1-(4-fluorophenyl)urea is sourced from PubChem (CID 45076687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).