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

C22H35N3O — CID 72736378

IUPAC1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
SMILESCC(C)(C)NC(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H35N3O/c1-22(2,3)24-21(26)23-20-10-8-17(9-11-20)12-14-25-15-13-18-6-4-5-7-19(18)16-25/h4-7,17,20H,8-16H2,1-3H3,(H2,23,24,26)
InChIKeyZEQMTWIDCFWVDG-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.09
Rot. Bonds4

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

1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea (PubChem CID 72736378) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
PubChem CID72736378
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
SMILESCC(C)(C)NC(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H35N3O/c1-22(2,3)24-21(26)23-20-10-8-17(9-11-20)12-14-25-15-13-18-6-4-5-7-19(18)16-25/h4-7,17,20H,8-16H2,1-3H3,(H2,23,24,26)
InChIKeyZEQMTWIDCFWVDG-UHFFFAOYSA-N
XLogP4.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea (CID 72736378) is 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea is CC(C)(C)NC(=O)NC1CCC(CCN2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
The InChIKey is ZEQMTWIDCFWVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-22(2,3)24-21(26)23-20-10-8-17(9-11-20)12-14-25-15-13-18-6-4-5-7-19(18)16-25/h4-7,17,20H,8-16H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea has a molecular weight of 357.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea is sourced from PubChem (CID 72736378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).