ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen

C22H33N3O2 — CID 143030878

IUPACethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen
SMILESCC.CC.O=C(NCCOc1cccc2cnccc12)Nc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C18H17N3O2.2C2H6.2H2/c22-18(21-15-6-2-1-3-7-15)20-11-12-23-17-8-4-5-14-13-19-10-9-16(14)17;2*1-2;;/h1-10,13H,11-12H2,(H2,20,21,22);2*1-2H3;2*1H
InChIKeyFHSFHXFPVCOGFA-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.98
Rot. Bonds5

About ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen

ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen (PubChem CID 143030878) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen
PubChem CID143030878
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Nameethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen
SMILESCC.CC.O=C(NCCOc1cccc2cnccc12)Nc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C18H17N3O2.2C2H6.2H2/c22-18(21-15-6-2-1-3-7-15)20-11-12-23-17-8-4-5-14-13-19-10-9-16(14)17;2*1-2;;/h1-10,13H,11-12H2,(H2,20,21,22);2*1-2H3;2*1H
InChIKeyFHSFHXFPVCOGFA-UHFFFAOYSA-N
XLogP5.98
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-fluorophenoxy)ethyl]-3-pyridin-3-ylurea
CID 18101867
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-[2-(2-fluorophenoxy)ethyl]-3-phenylurea
CID 43010864
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
N-(4-isoquinolin-5-yloxyphenyl)-2-phenoxyacetamide
CID 11372136
2-isoquinolin-5-yloxy-N-(2-oxoethyl)acetamide
CID 143072918
1-[2-(2,3-dimethoxyphenoxy)ethyl]-3-(4-fluorophenyl)urea
CID 112975532
1-(4-ethoxyphenyl)-3-(2-quinolin-8-yloxyethyl)urea
CID 112976064
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-(3,4-dimethoxyphenyl)-3-(2-quinolin-8-yloxyethyl)urea
CID 112976070
3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine
CID 56717167

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen?
The IUPAC name of ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen (CID 143030878) is ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen.
What is the SMILES notation for ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen?
The canonical SMILES for ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen is CC.CC.O=C(NCCOc1cccc2cnccc12)Nc1ccccc1.[H][H].[H][H].
What is the InChIKey of ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen?
The InChIKey is FHSFHXFPVCOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.2C2H6.2H2/c22-18(21-15-6-2-1-3-7-15)20-11-12-23-17-8-4-5-14-13-19-10-9-16(14)17;2*1-2;;/h1-10,13H,11-12H2,(H2,20,21,22);2*1-2H3;2*1H.
What are the key properties of ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen?
ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen has a molecular weight of 371.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-isoquinolin-5-yloxyethyl)-3-phenylurea;molecular hydrogen is sourced from PubChem (CID 143030878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).