N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide

C23H23FN2O2 — CID 3641435

IUPACN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C23H23FN2O2/c1-3-12-26(23(27)19-8-5-11-22(15-19)28-2)17-21-10-6-13-25(21)16-18-7-4-9-20(24)14-18/h3-11,13-15H,1,12,16-17H2,2H3
InChIKeySTOFSXLOHOKSBO-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.51
Rot. Bonds8

About N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide (PubChem CID 3641435) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
PubChem CID3641435
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1cccc(OC)c1
InChIInChI=1S/C23H23FN2O2/c1-3-12-26(23(27)19-8-5-11-22(15-19)28-2)17-21-10-6-13-25(21)16-18-7-4-9-20(24)14-18/h3-11,13-15H,1,12,16-17H2,2H3
InChIKeySTOFSXLOHOKSBO-UHFFFAOYSA-N
XLogP4.51
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 4556688
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide
CID 5135461
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 4527418
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
CID 4541290
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3428555
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide (CID 3641435) is N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide?
The InChIKey is STOFSXLOHOKSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-3-12-26(23(27)19-8-5-11-22(15-19)28-2)17-21-10-6-13-25(21)16-18-7-4-9-20(24)14-18/h3-11,13-15H,1,12,16-17H2,2H3.
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide?
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide has a molecular weight of 378.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 3641435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).