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

C27H30FN3O3 — CID 4201261

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3/c1-3-15-31(27(33)23-11-13-24(28)14-12-23)21-26(32)30(17-18-34-2)20-25-10-7-16-29(25)19-22-8-5-4-6-9-22/h3-14,16H,1,15,17-21H2,2H3
InChIKeyUQTPYCCMHJGDNR-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.98
Rot. Bonds12

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

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 4201261) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
PubChem CID4201261
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O3/c1-3-15-31(27(33)23-11-13-24(28)14-12-23)21-26(32)30(17-18-34-2)20-25-10-7-16-29(25)19-22-8-5-4-6-9-22/h3-14,16H,1,15,17-21H2,2H3
InChIKeyUQTPYCCMHJGDNR-UHFFFAOYSA-N
XLogP3.98
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
CID 42777086
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)benzamide
CID 5240954
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-bromo-N-(2-methoxyethyl)benzamide
CID 42776833
4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 5028064
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-bromo-N-(3-methoxypropyl)benzamide
CID 4269431
2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 3639052
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide
CID 3427227
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-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide (CID 4201261) is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
The InChIKey is UQTPYCCMHJGDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-3-15-31(27(33)23-11-13-24(28)14-12-23)21-26(32)30(17-18-34-2)20-25-10-7-16-29(25)19-22-8-5-4-6-9-22/h3-14,16H,1,15,17-21H2,2H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 463.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 4201261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).