1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea

C19H27FN4O2 — CID 55809059

IUPAC1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea
SMILESCC1CCCCC1OCCNC(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C19H27FN4O2/c1-14-5-2-3-8-18(14)26-12-11-24-19(25)23-10-9-22-17-7-4-6-16(20)15(17)13-21/h4,6-7,14,18,22H,2-3,5,8-12H2,1H3,(H2,23,24,25)
InChIKeyBURJUKWKAJSARD-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.00
Rot. Bonds8

About 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea (PubChem CID 55809059) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea.

Molecular Properties

Compound Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea
PubChem CID55809059
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea
SMILESCC1CCCCC1OCCNC(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C19H27FN4O2/c1-14-5-2-3-8-18(14)26-12-11-24-19(25)23-10-9-22-17-7-4-6-16(20)15(17)13-21/h4,6-7,14,18,22H,2-3,5,8-12H2,1H3,(H2,23,24,25)
InChIKeyBURJUKWKAJSARD-UHFFFAOYSA-N
XLogP3.00
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea?
The IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea (CID 55809059) is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea.
What is the SMILES notation for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea?
The canonical SMILES for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea is CC1CCCCC1OCCNC(=O)NCCNc1cccc(F)c1C#N.
What is the InChIKey of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea?
The InChIKey is BURJUKWKAJSARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-14-5-2-3-8-18(14)26-12-11-24-19(25)23-10-9-22-17-7-4-6-16(20)15(17)13-21/h4,6-7,14,18,22H,2-3,5,8-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea?
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea has a molecular weight of 362.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea is sourced from PubChem (CID 55809059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).