1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea

C22H25N3O2 — CID 71792825

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25N3O2/c1-27-21-10-8-18(9-11-21)16-24-22(26)23-13-4-5-14-25-15-12-19-6-2-3-7-20(19)17-25/h2-3,6-11H,12-17H2,1H3,(H2,23,24,26)
InChIKeyIEYPFVQUPMSJHY-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 71792825) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID71792825
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCC#CCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25N3O2/c1-27-21-10-8-18(9-11-21)16-24-22(26)23-13-4-5-14-25-15-12-19-6-2-3-7-20(19)17-25/h2-3,6-11H,12-17H2,1H3,(H2,23,24,26)
InChIKeyIEYPFVQUPMSJHY-UHFFFAOYSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
CID 71792780
1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
CID 71792776
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
CID 71792770
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55799147
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109000031
3-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947050

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea (CID 71792825) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCC#CCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is IEYPFVQUPMSJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-21-10-8-18(9-11-21)16-24-22(26)23-13-4-5-14-25-15-12-19-6-2-3-7-20(19)17-25/h2-3,6-11H,12-17H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 363.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 71792825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).