3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea

C14H18N4O2 — CID 106539324

IUPAC3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N4O2/c1-18(2)14(20)17-8-7-16-13-12-9-11(19)4-3-10(12)5-6-15-13/h3-6,9,19H,7-8H2,1-2H3,(H,15,16)(H,17,20)
InChIKeyCXQWPBOLKJNEQS-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.62
Rot. Bonds4

About 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 106539324) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID106539324
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nccc2ccc(O)cc12
InChIInChI=1S/C14H18N4O2/c1-18(2)14(20)17-8-7-16-13-12-9-11(19)4-3-10(12)5-6-15-13/h3-6,9,19H,7-8H2,1-2H3,(H,15,16)(H,17,20)
InChIKeyCXQWPBOLKJNEQS-UHFFFAOYSA-N
XLogP1.62
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
CID 106537595
N,N-diethyl-3-[(7-hydroxyisoquinolin-1-yl)amino]propanamide
CID 106537734
1-(2,2-dimethylhydrazinyl)isoquinolin-7-ol
CID 106539287
2-[(7-hydroxyisoquinolin-1-yl)amino]-N-(2-methoxyethyl)acetamide
CID 106539384
1-(5-methylhexylamino)isoquinolin-7-ol
CID 106539204
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
CID 106537658
1-[2-(azepan-1-yl)ethylamino]isoquinolin-7-ol
CID 106537916
5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
CID 106536456
N-ethyl-2-[(7-hydroxyisoquinolin-1-yl)amino]-N-methylpropanamide
CID 106540035
2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
CID 106536074
1-(2-pyridin-3-ylethylamino)isoquinolin-7-ol
CID 106537689
1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol
CID 106538776

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea (CID 106539324) is 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1nccc2ccc(O)cc12.
What is the InChIKey of 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is CXQWPBOLKJNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-18(2)14(20)17-8-7-16-13-12-9-11(19)4-3-10(12)5-6-15-13/h3-6,9,19H,7-8H2,1-2H3,(H,15,16)(H,17,20).
What are the key properties of 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 274.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 106539324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).