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

C30H29FN4O4 — CID 42725951

IUPAC1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29FN4O4/c1-2-38-24-16-12-22(13-17-24)33-29(36)32-20-21-35(30(37)34-28-11-7-6-10-27(28)31)23-14-18-26(19-15-23)39-25-8-4-3-5-9-25/h3-19H,2,20-21H2,1H3,(H,34,37)(H2,32,33,36)
InChIKeyCOMMQIRIGPUMSB-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.88
Rot. Bonds10

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

1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea (PubChem CID 42725951) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
PubChem CID42725951
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29FN4O4/c1-2-38-24-16-12-22(13-17-24)33-29(36)32-20-21-35(30(37)34-28-11-7-6-10-27(28)31)23-14-18-26(19-15-23)39-25-8-4-3-5-9-25/h3-19H,2,20-21H2,1H3,(H,34,37)(H2,32,33,36)
InChIKeyCOMMQIRIGPUMSB-UHFFFAOYSA-N
XLogP6.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 42726113
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
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
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3,5,5-trimethylhexanamide
CID 42725908
2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide
CID 42707148
1-(4-ethoxyphenyl)-3-(2-fluorophenyl)-1-[(E)-3-phenylprop-2-enyl]urea
CID 42696272
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42727551
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea (CID 42725951) is 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea is CCOc1ccc(NC(=O)NCCN(C(=O)Nc2ccccc2F)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea?
The InChIKey is COMMQIRIGPUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-2-38-24-16-12-22(13-17-24)33-29(36)32-20-21-35(30(37)34-28-11-7-6-10-27(28)31)23-14-18-26(19-15-23)39-25-8-4-3-5-9-25/h3-19H,2,20-21H2,1H3,(H,34,37)(H2,32,33,36).
What are the key properties of 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea?
1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea has a molecular weight of 528.58 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42725951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).