N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide

C26H22BrClN2O — CID 4237212

IUPACN-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESO=C(c1ccccc1Br)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl
InChIInChI=1S/C26H22BrClN2O/c27-24-14-6-5-13-23(24)26(31)30(17-20-9-2-1-3-10-20)19-22-12-8-16-29(22)18-21-11-4-7-15-25(21)28/h1-16H,17-19H2
InChIKeyNBTBADJQGFGTFS-UHFFFAOYSA-N
MW493.83 g/mol
LogP6.79
Rot. Bonds7

About N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide

N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 4237212) has the molecular formula C26H22BrClN2O and a molecular weight of 493.83 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID4237212
Molecular FormulaC26H22BrClN2O
Molecular Weight493.83 g/mol
Exact Mass492.06
IUPAC NameN-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESO=C(c1ccccc1Br)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl
InChIInChI=1S/C26H22BrClN2O/c27-24-14-6-5-13-23(24)26(31)30(17-20-9-2-1-3-10-20)19-22-12-8-16-29(22)18-21-11-4-7-15-25(21)28/h1-16H,17-19H2
InChIKeyNBTBADJQGFGTFS-UHFFFAOYSA-N
XLogP6.79
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-1-carboxamide
CID 42763540
2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4288246
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 5039504
N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4297414
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 3472822

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 4237212) is N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide is O=C(c1ccccc1Br)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl.
What is the InChIKey of N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is NBTBADJQGFGTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN2O/c27-24-14-6-5-13-23(24)26(31)30(17-20-9-2-1-3-10-20)19-22-12-8-16-29(22)18-21-11-4-7-15-25(21)28/h1-16H,17-19H2.
What are the key properties of N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 493.83 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 4237212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).