1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea

C20H23N3O3 — CID 90524964

IUPAC1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C20H23N3O3/c1-2-3-12-26-17-8-6-15(7-9-17)22-20(25)23-16-5-4-14-10-11-21-19(24)18(14)13-16/h4-9,13H,2-3,10-12H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyIAPPQDJIDGHMAN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea

1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea (PubChem CID 90524964) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
PubChem CID90524964
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
SMILESCCCCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1
InChIInChI=1S/C20H23N3O3/c1-2-3-12-26-17-8-6-15(7-9-17)22-20(25)23-16-5-4-14-10-11-21-19(24)18(14)13-16/h4-9,13H,2-3,10-12H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyIAPPQDJIDGHMAN-UHFFFAOYSA-N
XLogP3.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
2-(4-ethoxyphenyl)-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)acetamide
CID 90524772
1-[(4-methoxyphenyl)methyl]-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524954
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-2-propylpentanamide
CID 90524726
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150
1-(5-chloro-2-methoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 56765018
7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 83853149
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-(4-butoxyphenyl)-3-(1-ethyl-2-oxo-3H-indol-5-yl)urea
CID 30375820
4-tert-butyl-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzamide
CID 90524768
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)cyclopentanecarboxamide
CID 56764976

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea (CID 90524964) is 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea is CCCCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
The InChIKey is IAPPQDJIDGHMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-3-12-26-17-8-6-15(7-9-17)22-20(25)23-16-5-4-14-10-11-21-19(24)18(14)13-16/h4-9,13H,2-3,10-12H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea?
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea has a molecular weight of 353.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea is sourced from PubChem (CID 90524964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).