N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide

C25H26FN3O2 — CID 42767385

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O2/c1-3-15-28(25(31)21-11-13-22(26)14-12-21)19-24(30)29(17-20-8-5-4-6-9-20)18-23-10-7-16-27(23)2/h3-14,16H,1,15,17-19H2,2H3
InChIKeyJOMDAWTWHRATHX-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.02
Rot. Bonds9

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 42767385) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
PubChem CID42767385
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O2/c1-3-15-28(25(31)21-11-13-22(26)14-12-21)19-24(30)29(17-20-8-5-4-6-9-20)18-23-10-7-16-27(23)2/h3-14,16H,1,15,17-19H2,2H3
InChIKeyJOMDAWTWHRATHX-UHFFFAOYSA-N
XLogP4.02
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.02
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

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
CID 3255182
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 4222095
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
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3582941
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 5161014
N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
CID 42759947
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
CID 3932373
N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42759910
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 42767413
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
CID 46123726

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (CID 42767385) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The InChIKey is JOMDAWTWHRATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-3-15-28(25(31)21-11-13-22(26)14-12-21)19-24(30)29(17-20-8-5-4-6-9-20)18-23-10-7-16-27(23)2/h3-14,16H,1,15,17-19H2,2H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42767385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).