3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea

C14H19N5O — CID 83115992

IUPAC3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N5O/c1-19(2)14(20)18-8-7-17-13-4-3-12(15)11-9-16-6-5-10(11)13/h3-6,9,17H,7-8,15H2,1-2H3,(H,18,20)
InChIKeyWSTQNCITWXLPKX-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.50
Rot. Bonds4

About 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83115992) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83115992
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C14H19N5O/c1-19(2)14(20)18-8-7-17-13-4-3-12(15)11-9-16-6-5-10(11)13/h3-6,9,17H,7-8,15H2,1-2H3,(H,18,20)
InChIKeyWSTQNCITWXLPKX-UHFFFAOYSA-N
XLogP1.50
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
CID 104932926
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
1-[(8-aminoisoquinolin-5-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141945
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
2-[(8-aminoisoquinolin-5-yl)-methylamino]-N,N-dimethylacetamide
CID 43448835
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea (CID 83115992) is 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccc(N)c2cnccc12.
What is the InChIKey of 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is WSTQNCITWXLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-19(2)14(20)18-8-7-17-13-4-3-12(15)11-9-16-6-5-10(11)13/h3-6,9,17H,7-8,15H2,1-2H3,(H,18,20).
What are the key properties of 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 273.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83115992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).