1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

C28H27FN4O2 — CID 4541660

IUPAC1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2ccc(OCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C28H27FN4O2/c1-19-6-4-5-7-27(19)31-28(34)32-30-17-23-16-20(2)33(21(23)3)25-12-14-26(15-13-25)35-18-22-8-10-24(29)11-9-22/h4-17H,18H2,1-3H3,(H2,31,32,34)
InChIKeyUUWKPSNBCZWCLC-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.28
Rot. Bonds7

About 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 4541660) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID4541660
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2ccc(OCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C28H27FN4O2/c1-19-6-4-5-7-27(19)31-28(34)32-30-17-23-16-20(2)33(21(23)3)25-12-14-26(15-13-25)35-18-22-8-10-24(29)11-9-22/h4-17H,18H2,1-3H3,(H2,31,32,34)
InChIKeyUUWKPSNBCZWCLC-UHFFFAOYSA-N
XLogP6.28
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3361150
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
1-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3980909
2-(4-fluorophenyl)-N-[(E)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126253066
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126006942
5,7-dibromo-N-[(Z)-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376009
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126407415
1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3947512

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (CID 4541660) is 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2ccc(OCc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is UUWKPSNBCZWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-19-6-4-5-7-27(19)31-28(34)32-30-17-23-16-20(2)33(21(23)3)25-12-14-26(15-13-25)35-18-22-8-10-24(29)11-9-22/h4-17H,18H2,1-3H3,(H2,31,32,34).
What are the key properties of 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 470.55 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 4541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).