3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea

C20H29Cl2N3O — CID 146025774

IUPAC3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3c(ccc(Cl)c3Cl)C2)CC1
InChIInChI=1S/C20H29Cl2N3O/c1-24(2)20(26)23-16-6-3-14(4-7-16)9-11-25-12-10-17-15(13-25)5-8-18(21)19(17)22/h5,8,14,16H,3-4,6-7,9-13H2,1-2H3,(H,23,26)
InChIKeyUADTYZMGZVMEQD-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.57
Rot. Bonds4

About 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 146025774) has the molecular formula C20H29Cl2N3O and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID146025774
Molecular FormulaC20H29Cl2N3O
Molecular Weight398.38 g/mol
Exact Mass397.17
IUPAC Name3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3c(ccc(Cl)c3Cl)C2)CC1
InChIInChI=1S/C20H29Cl2N3O/c1-24(2)20(26)23-16-6-3-14(4-7-16)9-11-25-12-10-17-15(13-25)5-8-18(21)19(17)22/h5,8,14,16H,3-4,6-7,9-13H2,1-2H3,(H,23,26)
InChIKeyUADTYZMGZVMEQD-UHFFFAOYSA-N
XLogP4.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-(3,4-dichlorobenzyl)-4-isopropylpiperazine-1-carboxamide
CID 44418576
3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025779
N-cyclohexyl-4-((3,4-dichlorophenyl)(phenyl)methyl)piperazine-1-carboxamide
CID 44177474
1-[(2-Chlorophenyl)methyl]-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
CID 60165265
N-(3,4-dichlorobenzyl)-4-cyclopentylpiperazine-1-carboxamide
CID 44418575
4-((4-Chlorophenyl)(2,3-dichlorophenyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44560201
N-tert-Butyl-4-((4-chlorophenyl)(2,3-dichlorophenyl)-methyl)piperazine-1-carboxamide
CID 44560203
4-((4-Chlorophenyl)(2,3-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44560231
4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 44573966
3-[4-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025776
3-[4-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025777
3-[4-[2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025778

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (CID 146025774) is 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCc3c(ccc(Cl)c3Cl)C2)CC1.
What is the InChIKey of 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is UADTYZMGZVMEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O/c1-24(2)20(26)23-16-6-3-14(4-7-16)9-11-25-12-10-17-15(13-25)5-8-18(21)19(17)22/h5,8,14,16H,3-4,6-7,9-13H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 398.38 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 146025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).