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

C20H31N3O — CID 72736203

IUPAC3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H31N3O/c1-22(2)20(24)21-19-9-7-16(8-10-19)11-13-23-14-12-17-5-3-4-6-18(17)15-23/h3-6,16,19H,7-15H2,1-2H3,(H,21,24)
InChIKeyUNJDLBOQEKJGAH-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.26
Rot. Bonds4

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

3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 72736203) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID72736203
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H31N3O/c1-22(2)20(24)21-19-9-7-16(8-10-19)11-13-23-14-12-17-5-3-4-6-18(17)15-23/h3-6,16,19H,7-15H2,1-2H3,(H,21,24)
InChIKeyUNJDLBOQEKJGAH-UHFFFAOYSA-N
XLogP3.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vestipitant
CID 9832383
((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
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
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
1-(1-Benzyl-piperidin-4-yl)-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 9950165
5-Methyl-1-(1-phenethyl-piperidin-4-yl)-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10522613
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
1-[4-(Dimethylamino)-4-phenylcyclohexyl]-3-(3-phenylpropyl)urea;hydrochloride
CID 69218851
1-Cyclohexyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 4079580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea (CID 72736203) is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is UNJDLBOQEKJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-22(2)20(24)21-19-9-7-16(8-10-19)11-13-23-14-12-17-5-3-4-6-18(17)15-23/h3-6,16,19H,7-15H2,1-2H3,(H,21,24).
What are the key properties of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 329.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 72736203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).