N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide

C23H23Cl3N2O — CID 42762963

IUPACN-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H23Cl3N2O/c1-2-3-10-28(23(29)18-12-19(24)14-20(25)13-18)16-21-8-6-11-27(21)15-17-7-4-5-9-22(17)26/h4-9,11-14H,2-3,10,15-16H2,1H3
InChIKeyIDGILRRCZNYVRL-UHFFFAOYSA-N
MW449.81 g/mol
LogP6.94
Rot. Bonds8

About N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide

N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 42762963) has the molecular formula C23H23Cl3N2O and a molecular weight of 449.81 g/mol. Its IUPAC name is N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID42762963
Molecular FormulaC23H23Cl3N2O
Molecular Weight449.81 g/mol
Exact Mass448.09
IUPAC NameN-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H23Cl3N2O/c1-2-3-10-28(23(29)18-12-19(24)14-20(25)13-18)16-21-8-6-11-27(21)15-17-7-4-5-9-22(17)26/h4-9,11-14H,2-3,10,15-16H2,1H3
InChIKeyIDGILRRCZNYVRL-UHFFFAOYSA-N
XLogP6.94
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611
4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4288246
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea
CID 3624305
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopropanecarboxamide
CID 42764244
4-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 4317196
3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 5110049
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 42762963) is N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide is CCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is IDGILRRCZNYVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O/c1-2-3-10-28(23(29)18-12-19(24)14-20(25)13-18)16-21-8-6-11-27(21)15-17-7-4-5-9-22(17)26/h4-9,11-14H,2-3,10,15-16H2,1H3.
What are the key properties of N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide?
N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 449.81 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 42762963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).