1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea

C13H19N3O — CID 99785429

IUPAC1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea
SMILESCCNC(=O)NCCN1Cc2ccccc2C1
InChIInChI=1S/C13H19N3O/c1-2-14-13(17)15-7-8-16-9-11-5-3-4-6-12(11)10-16/h3-6H,2,7-10H2,1H3,(H2,14,15,17)
InChIKeyRISPKVWDDBQWCR-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.32
Rot. Bonds4

About 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea

1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea (PubChem CID 99785429) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea
PubChem CID99785429
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea
SMILESCCNC(=O)NCCN1Cc2ccccc2C1
InChIInChI=1S/C13H19N3O/c1-2-14-13(17)15-7-8-16-9-11-5-3-4-6-12(11)10-16/h3-6H,2,7-10H2,1H3,(H2,14,15,17)
InChIKeyRISPKVWDDBQWCR-UHFFFAOYSA-N
XLogP1.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892410
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]propan-1-amine
CID 62204668
4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
CID 63055046
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 97088027
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethoxy-3-methylphenyl)urea
CID 86847003

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea?
The IUPAC name of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea (CID 99785429) is 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea.
What is the SMILES notation for 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea?
The canonical SMILES for 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea is CCNC(=O)NCCN1Cc2ccccc2C1.
What is the InChIKey of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea?
The InChIKey is RISPKVWDDBQWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-14-13(17)15-7-8-16-9-11-5-3-4-6-12(11)10-16/h3-6H,2,7-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea?
1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea has a molecular weight of 233.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-ethylurea is sourced from PubChem (CID 99785429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).