1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea

C22H25N3O — CID 11725268

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(C(C)(C)C)cc3)cccc2cn1
InChIInChI=1S/C22H25N3O/c1-15-12-19-17(14-23-15)6-5-7-20(19)25-21(26)24-13-16-8-10-18(11-9-16)22(2,3)4/h5-12,14H,13H2,1-4H3,(H2,24,25,26)
InChIKeyAIWRBHOYNBSECW-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.16
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea

1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 11725268) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID11725268
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(C(C)(C)C)cc3)cccc2cn1
InChIInChI=1S/C22H25N3O/c1-15-12-19-17(14-23-15)6-5-7-20(19)25-21(26)24-13-16-8-10-18(11-9-16)22(2,3)4/h5-12,14H,13H2,1-4H3,(H2,24,25,26)
InChIKeyAIWRBHOYNBSECW-UHFFFAOYSA-N
XLogP5.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 68952643
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
1-(7-hydroxynaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 10021474
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45381057
N-[(4-tert-butylphenyl)methyl]-2-naphthalen-2-ylacetamide
CID 68703244
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 167899859
1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea
CID 141454703
1-naphthalen-1-yl-3-(naphthalen-1-ylmethyl)urea
CID 27185701
1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10250441
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea (CID 11725268) is 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)NCc3ccc(C(C)(C)C)cc3)cccc2cn1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is AIWRBHOYNBSECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-15-12-19-17(14-23-15)6-5-7-20(19)25-21(26)24-13-16-8-10-18(11-9-16)22(2,3)4/h5-12,14H,13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 347.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 11725268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).