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

C22H22BrClN2O — CID 4288246

IUPAC2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccccc1Br
InChIInChI=1S/C22H22BrClN2O/c1-2-13-26(22(27)19-10-4-5-11-20(19)23)16-18-9-7-14-25(18)15-17-8-3-6-12-21(17)24/h3-12,14H,2,13,15-16H2,1H3
InChIKeyFSEUFLYQUQQXAN-UHFFFAOYSA-N
MW445.79 g/mol
LogP6.00
Rot. Bonds7

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

2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (PubChem CID 4288246) has the molecular formula C22H22BrClN2O and a molecular weight of 445.79 g/mol. Its IUPAC name is 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
PubChem CID4288246
Molecular FormulaC22H22BrClN2O
Molecular Weight445.79 g/mol
Exact Mass444.06
IUPAC Name2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccccc1Br
InChIInChI=1S/C22H22BrClN2O/c1-2-13-26(22(27)19-10-4-5-11-20(19)23)16-18-9-7-14-25(18)15-17-8-3-6-12-21(17)24/h3-12,14H,2,13,15-16H2,1H3
InChIKeyFSEUFLYQUQQXAN-UHFFFAOYSA-N
XLogP6.00
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.79
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4237212
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]-N-propylcyclopropanecarboxamide
CID 42764244
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762963
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 5039504
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-1-carboxamide
CID 42763540
2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 3472822
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The IUPAC name of 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (CID 4288246) is 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is CCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The InChIKey is FSEUFLYQUQQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O/c1-2-13-26(22(27)19-10-4-5-11-20(19)23)16-18-9-7-14-25(18)15-17-8-3-6-12-21(17)24/h3-12,14H,2,13,15-16H2,1H3.
What are the key properties of 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide has a molecular weight of 445.79 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 4288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).