1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

C28H28FN3O2 — CID 3458327

IUPAC1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCOc1ccccc1NC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C28H28FN3O2/c1-2-34-27-13-7-6-12-26(27)30-28(33)32(20-22-9-4-3-5-10-22)21-25-11-8-18-31(25)19-23-14-16-24(29)17-15-23/h3-18H,2,19-21H2,1H3,(H,30,33)
InChIKeyYGPIVBTVZWYLEG-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.31
Rot. Bonds9

About 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 3458327) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID3458327
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCOc1ccccc1NC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C28H28FN3O2/c1-2-34-27-13-7-6-12-26(27)30-28(33)32(20-22-9-4-3-5-10-22)21-25-11-8-18-31(25)19-23-14-16-24(29)17-15-23/h3-18H,2,19-21H2,1H3,(H,30,33)
InChIKeyYGPIVBTVZWYLEG-UHFFFAOYSA-N
XLogP6.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
CID 3652209
3-(2-ethoxyphenyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3992249
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]butanamide
CID 3553412
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3276953
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3996002
N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3991691
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-methoxyphenyl)-1-propan-2-ylurea
CID 5004294
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide
CID 42768556
1-benzyl-3-(4-ethoxyphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4212233
(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
CID 6077373
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
CID 3937848
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(2-ethoxyphenyl)propanamide
CID 113119354

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (CID 3458327) is 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is CCOc1ccccc1NC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is YGPIVBTVZWYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-2-34-27-13-7-6-12-26(27)30-28(33)32(20-22-9-4-3-5-10-22)21-25-11-8-18-31(25)19-23-14-16-24(29)17-15-23/h3-18H,2,19-21H2,1H3,(H,30,33).
What are the key properties of 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 457.55 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 3458327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).