4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide

C26H29FN2O — CID 5028064

IUPAC4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C26H29FN2O/c1-3-5-7-21-9-13-23(14-10-21)26(30)29(17-4-2)20-25-8-6-18-28(25)19-22-11-15-24(27)16-12-22/h4,6,8-16,18H,2-3,5,7,17,19-20H2,1H3
InChIKeyPEQDVWOTOMZONH-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.85
Rot. Bonds10

About 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide

4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 5028064) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
PubChem CID5028064
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C26H29FN2O/c1-3-5-7-21-9-13-23(14-10-21)26(30)29(17-4-2)20-25-8-6-18-28(25)19-22-11-15-24(27)16-12-22/h4,6,8-16,18H,2-3,5,7,17,19-20H2,1H3
InChIKeyPEQDVWOTOMZONH-UHFFFAOYSA-N
XLogP5.85
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42763133
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 3639052
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
CID 42663140
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
CID 42777086
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 4201261
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 3899673
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
CID 3651231
N-[(1-benzylpyrrol-2-yl)methyl]-2-fluoro-N-prop-2-enylbenzamide
CID 810272
4-butyl-N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3980417

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide (CID 5028064) is 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc(CCCC)cc1.
What is the InChIKey of 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The InChIKey is PEQDVWOTOMZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-3-5-7-21-9-13-23(14-10-21)26(30)29(17-4-2)20-25-8-6-18-28(25)19-22-11-15-24(27)16-12-22/h4,6,8-16,18H,2-3,5,7,17,19-20H2,1H3.
What are the key properties of 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 404.53 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 5028064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).