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

C22H35N3O — CID 146025766

IUPAC3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H35N3O/c1-3-25(4-2)22(26)23-21-11-9-18(10-12-21)13-15-24-16-14-19-7-5-6-8-20(19)17-24/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,23,26)
InChIKeyABHDCLDAAZIPMQ-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.05
Rot. Bonds6

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

3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea (PubChem CID 146025766) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea
PubChem CID146025766
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H35N3O/c1-3-25(4-2)22(26)23-21-11-9-18(10-12-21)13-15-24-16-14-19-7-5-6-8-20(19)17-24/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,23,26)
InChIKeyABHDCLDAAZIPMQ-UHFFFAOYSA-N
XLogP4.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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
5-Methyl-1-(1-phenethyl-piperidin-4-yl)-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10522613
(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
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
N-[(2R,3S)-2,3-diphenylcyclopropyl]piperidine-1-carboxamide
CID 118728606
3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025779
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3255338

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea?
The IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea (CID 146025766) is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea is CCN(CC)C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea?
The InChIKey is ABHDCLDAAZIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-3-25(4-2)22(26)23-21-11-9-18(10-12-21)13-15-24-16-14-19-7-5-6-8-20(19)17-24/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea?
3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-diethylurea has a molecular weight of 357.54 g/mol, XLogP of 4.05, 6 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-diethylurea is sourced from PubChem (CID 146025766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).