3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea

C13H22N4O — CID 83114674

IUPAC3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1ccc2c1CCCC2N
InChIInChI=1S/C13H22N4O/c1-16(2)13(18)15-7-9-17-8-6-10-11(14)4-3-5-12(10)17/h6,8,11H,3-5,7,9,14H2,1-2H3,(H,15,18)
InChIKeyORBCNKIAIJPRTB-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.10
Rot. Bonds3

About 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea

3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea (PubChem CID 83114674) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea
PubChem CID83114674
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1ccc2c1CCCC2N
InChIInChI=1S/C13H22N4O/c1-16(2)13(18)15-7-9-17-8-6-10-11(14)4-3-5-12(10)17/h6,8,11H,3-5,7,9,14H2,1-2H3,(H,15,18)
InChIKeyORBCNKIAIJPRTB-UHFFFAOYSA-N
XLogP1.10
TPSA63.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea (CID 83114674) is 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1ccc2c1CCCC2N.
What is the InChIKey of 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea?
The InChIKey is ORBCNKIAIJPRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-16(2)13(18)15-7-9-17-8-6-10-11(14)4-3-5-12(10)17/h6,8,11H,3-5,7,9,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea?
3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea has a molecular weight of 250.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-4,5,6,7-tetrahydroindol-1-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).