N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide

C23H24ClN3O4 — CID 4679082

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN3O4/c1-17-9-10-18(14-22(17)27(29)30)23(28)26(12-13-31-2)16-20-7-5-11-25(20)15-19-6-3-4-8-21(19)24/h3-11,14H,12-13,15-16H2,1-2H3
InChIKeyYJVASNFKLCPKPT-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.70
Rot. Bonds9

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide (PubChem CID 4679082) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
PubChem CID4679082
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN3O4/c1-17-9-10-18(14-22(17)27(29)30)23(28)26(12-13-31-2)16-20-7-5-11-25(20)15-19-6-3-4-8-21(19)24/h3-11,14H,12-13,15-16H2,1-2H3
InChIKeyYJVASNFKLCPKPT-UHFFFAOYSA-N
XLogP4.70
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3992048
4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
CID 3967482
N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3617137
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
CID 3992049
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3263865
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4618211
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide (CID 4679082) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide is COCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is YJVASNFKLCPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-17-9-10-18(14-22(17)27(29)30)23(28)26(12-13-31-2)16-20-7-5-11-25(20)15-19-6-3-4-8-21(19)24/h3-11,14H,12-13,15-16H2,1-2H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 441.92 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4679082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).