1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea

C25H26F2N4O3 — CID 42705745

IUPAC1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
SMILESCCOc1ccc(NC(=O)NCCCN(C(=O)Nc2ccccc2F)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26F2N4O3/c1-2-34-21-14-10-19(11-15-21)29-24(32)28-16-5-17-31(20-12-8-18(26)9-13-20)25(33)30-23-7-4-3-6-22(23)27/h3-4,6-15H,2,5,16-17H2,1H3,(H,30,33)(H2,28,29,32)
InChIKeyYOANZNOGKGEQTB-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.61
Rot. Bonds9

About 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea

1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea (PubChem CID 42705745) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
PubChem CID42705745
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
SMILESCCOc1ccc(NC(=O)NCCCN(C(=O)Nc2ccccc2F)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26F2N4O3/c1-2-34-21-14-10-19(11-15-21)29-24(32)28-16-5-17-31(20-12-8-18(26)9-13-20)25(33)30-23-7-4-3-6-22(23)27/h3-4,6-15H,2,5,16-17H2,1H3,(H,30,33)(H2,28,29,32)
InChIKeyYOANZNOGKGEQTB-UHFFFAOYSA-N
XLogP5.61
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.61
H-Bond Donors ≤ 53
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-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
3-(4-chlorophenyl)-1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-1-(4-fluorophenyl)urea
CID 42705518
3-(2-fluorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705740
3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 42726113
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide
CID 42707148
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
1-(4-ethoxyphenyl)-3-(2-fluorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea
CID 42696272
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea (CID 42705745) is 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea is CCOc1ccc(NC(=O)NCCCN(C(=O)Nc2ccccc2F)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea?
The InChIKey is YOANZNOGKGEQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-2-34-21-14-10-19(11-15-21)29-24(32)28-16-5-17-31(20-12-8-18(26)9-13-20)25(33)30-23-7-4-3-6-22(23)27/h3-4,6-15H,2,5,16-17H2,1H3,(H,30,33)(H2,28,29,32).
What are the key properties of 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea?
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea has a molecular weight of 468.50 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea is sourced from PubChem (CID 42705745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).