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

C21H23N5O — CID 154748334

IUPAC1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCn1ccnc1CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C21H23N5O/c1-25-13-11-22-20(25)15-26-12-10-18-16(14-26)6-5-9-19(18)24-21(27)23-17-7-3-2-4-8-17/h2-9,11,13H,10,12,14-15H2,1H3,(H2,23,24,27)
InChIKeyADDANONPLRDZOG-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.62
Rot. Bonds4

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

1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 154748334) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID154748334
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCn1ccnc1CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C21H23N5O/c1-25-13-11-22-20(25)15-26-12-10-18-16(14-26)6-5-9-19(18)24-21(27)23-17-7-3-2-4-8-17/h2-9,11,13H,10,12,14-15H2,1H3,(H2,23,24,27)
InChIKeyADDANONPLRDZOG-UHFFFAOYSA-N
XLogP3.62
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 75463072
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
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-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-(3,4-dimethylphenyl)-3-[2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 24959200
1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68533110

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 154748334) is 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is Cn1ccnc1CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is ADDANONPLRDZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-25-13-11-22-20(25)15-26-12-10-18-16(14-26)6-5-9-19(18)24-21(27)23-17-7-3-2-4-8-17/h2-9,11,13H,10,12,14-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 361.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 154748334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).