3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea

C20H30FN3O — CID 146025782

IUPAC3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(F)c3C2)CC1
InChIInChI=1S/C20H30FN3O/c1-23(2)20(25)22-17-8-6-15(7-9-17)10-12-24-13-11-16-4-3-5-19(21)18(16)14-24/h3-5,15,17H,6-14H2,1-2H3,(H,22,25)
InChIKeyYKLLQSPNTXNQJT-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.40
Rot. Bonds4

About 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 146025782) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID146025782
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(F)c3C2)CC1
InChIInChI=1S/C20H30FN3O/c1-23(2)20(25)22-17-8-6-15(7-9-17)10-12-24-13-11-16-4-3-5-19(21)18(16)14-24/h3-5,15,17H,6-14H2,1-2H3,(H,22,25)
InChIKeyYKLLQSPNTXNQJT-UHFFFAOYSA-N
XLogP3.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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Related Compounds

Vestipitant
CID 9832383
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
1-Cyclohexyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 4079580
1,1-diethyl-3-[(2R,4R,7R)-6-methyl-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-yl]urea
CID 44275766
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (CID 146025782) is 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCc3cccc(F)c3C2)CC1.
What is the InChIKey of 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is YKLLQSPNTXNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-23(2)20(25)22-17-8-6-15(7-9-17)10-12-24-13-11-16-4-3-5-19(21)18(16)14-24/h3-5,15,17H,6-14H2,1-2H3,(H,22,25).
What are the key properties of 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 347.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 146025782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).