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

C20H30ClN3O — CID 146025779

IUPAC3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(Cl)c3C2)CC1
InChIInChI=1S/C20H30ClN3O/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)
InChIKeyJKRQNNXDKNTEDN-UHFFFAOYSA-N
MW363.93 g/mol
LogP3.92
Rot. Bonds4

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

3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 146025779) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID146025779
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3cccc(Cl)c3C2)CC1
InChIInChI=1S/C20H30ClN3O/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)
InChIKeyJKRQNNXDKNTEDN-UHFFFAOYSA-N
XLogP3.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

Cumyluron
CID 11709249
1-[1-(3-Chloro-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10667579
N-cyclohexyl-4-((2,5-dichlorophenyl)(phenyl)methyl)piperazine-1-carboxamide
CID 44177475
1-[(2-Chlorophenyl)methyl]-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
CID 60165265
4-(3-chlorophenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
CID 24901543
1-[1-(2-Chloro-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10571927
1-(1-Benzyl-piperidin-4-yl)-4-(3-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10643589
1-(1-Benzyl-piperidin-4-yl)-4-(2-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10809899
4-((4-Chlorophenyl)(o-tolyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44560242
4-((4-Chlorophenyl)(o-tolyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44560243
4-((4-Chlorophenyl)(o-tolyl)methyl)-N-(cyclohexylmethyl)piperazine-1-carboxamide
CID 44560269
N-tert-Butyl-4-((4-chlorophenyl)(o-tolyl)methyl)piperazine-1-carboxamide
CID 44560270

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (CID 146025779) is 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCc3cccc(Cl)c3C2)CC1.
What is the InChIKey of 3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is JKRQNNXDKNTEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O/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-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 363.93 g/mol, XLogP of 3.92, 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-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 146025779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).