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

C24H39N3O — CID 146025767

IUPAC3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1)C(C)C
InChIInChI=1S/C24H39N3O/c1-18(2)27(19(3)4)24(28)25-23-11-9-20(10-12-23)13-15-26-16-14-21-7-5-6-8-22(21)17-26/h5-8,18-20,23H,9-17H2,1-4H3,(H,25,28)
InChIKeyANNKWISOEPVJLP-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.82
Rot. Bonds6

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

3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea (PubChem CID 146025767) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
PubChem CID146025767
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1)C(C)C
InChIInChI=1S/C24H39N3O/c1-18(2)27(19(3)4)24(28)25-23-11-9-20(10-12-23)13-15-26-16-14-21-7-5-6-8-22(21)17-26/h5-8,18-20,23H,9-17H2,1-4H3,(H,25,28)
InChIKeyANNKWISOEPVJLP-UHFFFAOYSA-N
XLogP4.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 2809754
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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-di(propan-2-yl)urea?
The IUPAC name of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea (CID 146025767) is 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1)C(C)C.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea?
The InChIKey is ANNKWISOEPVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O/c1-18(2)27(19(3)4)24(28)25-23-11-9-20(10-12-23)13-15-26-16-14-21-7-5-6-8-22(21)17-26/h5-8,18-20,23H,9-17H2,1-4H3,(H,25,28).
What are the key properties of 3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea?
3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea has a molecular weight of 385.60 g/mol, XLogP of 4.82, 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-di(propan-2-yl)urea is sourced from PubChem (CID 146025767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).