3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea

C25H30FN3O4 — CID 5210617

IUPAC3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
SMILESCOCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H30FN3O4/c1-31-12-6-11-29(25(30)27-21-14-23(32-2)16-24(15-21)33-3)18-22-9-5-10-28(22)17-19-7-4-8-20(26)13-19/h4-5,7-10,13-16H,6,11-12,17-18H2,1-3H3,(H,27,30)
InChIKeyPBWHORDLTDFUEO-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.76
Rot. Bonds11

About 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea

3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea (PubChem CID 5210617) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
PubChem CID5210617
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
SMILESCOCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H30FN3O4/c1-31-12-6-11-29(25(30)27-21-14-23(32-2)16-24(15-21)33-3)18-22-9-5-10-28(22)17-19-7-4-8-20(26)13-19/h4-5,7-10,13-16H,6,11-12,17-18H2,1-3H3,(H,27,30)
InChIKeyPBWHORDLTDFUEO-UHFFFAOYSA-N
XLogP4.76
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)-3-(3-methylphenyl)urea
CID 4015610
3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 3385320
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
CID 3570466
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
CID 4541290
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
(2R)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 7330712
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)acetamide
CID 42762644

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea (CID 5210617) is 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea is COCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?
The InChIKey is PBWHORDLTDFUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-31-12-6-11-29(25(30)27-21-14-23(32-2)16-24(15-21)33-3)18-22-9-5-10-28(22)17-19-7-4-8-20(26)13-19/h4-5,7-10,13-16H,6,11-12,17-18H2,1-3H3,(H,27,30).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea?
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea has a molecular weight of 455.53 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 5210617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).