3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea

C19H27FN4O — CID 143398325

IUPAC3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea
SMILESO=C(N/C=N/C1CCCCC1)N(c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C19H27FN4O/c20-15-5-4-8-18(13-15)24(17-9-11-21-12-10-17)19(25)23-14-22-16-6-2-1-3-7-16/h4-5,8,13-14,16-17,21H,1-3,6-7,9-12H2,(H,22,23,25)
InChIKeyWWBJJPSJQOYEMZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.45
Rot. Bonds4

About 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea

3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea (PubChem CID 143398325) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea.

Molecular Properties

Compound Name3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea
PubChem CID143398325
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea
SMILESO=C(N/C=N/C1CCCCC1)N(c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C19H27FN4O/c20-15-5-4-8-18(13-15)24(17-9-11-21-12-10-17)19(25)23-14-22-16-6-2-1-3-7-16/h4-5,8,13-14,16-17,21H,1-3,6-7,9-12H2,(H,22,23,25)
InChIKeyWWBJJPSJQOYEMZ-UHFFFAOYSA-N
XLogP3.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea?
The IUPAC name of 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea (CID 143398325) is 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea.
What is the SMILES notation for 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea?
The canonical SMILES for 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea is O=C(N/C=N/C1CCCCC1)N(c1cccc(F)c1)C1CCNCC1.
What is the InChIKey of 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea?
The InChIKey is WWBJJPSJQOYEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O/c20-15-5-4-8-18(13-15)24(17-9-11-21-12-10-17)19(25)23-14-22-16-6-2-1-3-7-16/h4-5,8,13-14,16-17,21H,1-3,6-7,9-12H2,(H,22,23,25).
What are the key properties of 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea?
3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea has a molecular weight of 346.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyliminomethyl)-1-(3-fluorophenyl)-1-piperidin-4-ylurea is sourced from PubChem (CID 143398325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).