1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea

C23H29FN4O2 — CID 42704537

IUPAC1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea
SMILESO=C(NCCCN(C(=O)Nc1ccccc1)c1ccc(F)cc1)NC1CCCCC1
InChIInChI=1S/C23H29FN4O2/c24-18-12-14-21(15-13-18)28(23(30)27-20-10-5-2-6-11-20)17-7-16-25-22(29)26-19-8-3-1-4-9-19/h2,5-6,10-15,19H,1,3-4,7-9,16-17H2,(H,27,30)(H2,25,26,29)
InChIKeyDQCNEPQMOPDIGW-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.89
Rot. Bonds7

About 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea

1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea (PubChem CID 42704537) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea
PubChem CID42704537
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea
SMILESO=C(NCCCN(C(=O)Nc1ccccc1)c1ccc(F)cc1)NC1CCCCC1
InChIInChI=1S/C23H29FN4O2/c24-18-12-14-21(15-13-18)28(23(30)27-20-10-5-2-6-11-20)17-7-16-25-22(29)26-19-8-3-1-4-9-19/h2,5-6,10-15,19H,1,3-4,7-9,16-17H2,(H,27,30)(H2,25,26,29)
InChIKeyDQCNEPQMOPDIGW-UHFFFAOYSA-N
XLogP4.89
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-anilinoethyl)-3-cyclohexylurea
CID 22978773
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-phenylacetamide
CID 113057217
N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]-2-(4-methoxyphenyl)acetamide
CID 42704529
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048
N-[2-(cyclopropylcarbamoylamino)ethyl]-N-(4-fluorophenyl)acetamide
CID 113059350
1-cyclopentyl-3-[3-(2-fluoro-N-methylanilino)propyl]urea
CID 60544274
1-(3-aminopropyl)-3-cyclohexyl-1-phenylurea
CID 16783058
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea?
The IUPAC name of 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea (CID 42704537) is 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea.
What is the SMILES notation for 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea?
The canonical SMILES for 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea is O=C(NCCCN(C(=O)Nc1ccccc1)c1ccc(F)cc1)NC1CCCCC1.
What is the InChIKey of 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea?
The InChIKey is DQCNEPQMOPDIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c24-18-12-14-21(15-13-18)28(23(30)27-20-10-5-2-6-11-20)17-7-16-25-22(29)26-19-8-3-1-4-9-19/h2,5-6,10-15,19H,1,3-4,7-9,16-17H2,(H,27,30)(H2,25,26,29).
What are the key properties of 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea?
1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea has a molecular weight of 412.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylcarbamoylamino)propyl]-1-(4-fluorophenyl)-3-phenylurea is sourced from PubChem (CID 42704537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).