1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C20H25N3O2 — CID 111111655

IUPAC1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCC(C)(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H25N3O2/c1-20(2,25)14-23-12-11-17-15(13-23)7-6-10-18(17)22-19(24)21-16-8-4-3-5-9-16/h3-10,25H,11-14H2,1-2H3,(H2,21,22,24)
InChIKeyNGJORPCVVWOFGC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.46
Rot. Bonds4

About 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 111111655) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID111111655
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCC(C)(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H25N3O2/c1-20(2,25)14-23-12-11-17-15(13-23)7-6-10-18(17)22-19(24)21-16-8-4-3-5-9-16/h3-10,25H,11-14H2,1-2H3,(H2,21,22,24)
InChIKeyNGJORPCVVWOFGC-UHFFFAOYSA-N
XLogP3.46
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
2-cyclopropyl-N-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1H-pyrrole-3-carboxamide
CID 126810591
1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 75463072
3-[[[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1H-pyridin-2-one
CID 146104553
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 86903712
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 111111655) is 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is CC(C)(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is NGJORPCVVWOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2,25)14-23-12-11-17-15(13-23)7-6-10-18(17)22-19(24)21-16-8-4-3-5-9-16/h3-10,25H,11-14H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 339.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 111111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).