N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide

C24H27BrN2O2 — CID 5110037

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)c1ccccc1OC
InChIInChI=1S/C24H27BrN2O2/c1-3-4-15-27(24(28)22-9-5-6-10-23(22)29-2)18-21-8-7-16-26(21)17-19-11-13-20(25)14-12-19/h5-14,16H,3-4,15,17-18H2,1-2H3
InChIKeyJJIMFFOXAAJFRA-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.75
Rot. Bonds9

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide (PubChem CID 5110037) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
PubChem CID5110037
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)c1ccccc1OC
InChIInChI=1S/C24H27BrN2O2/c1-3-4-15-27(24(28)22-9-5-6-10-23(22)29-2)18-21-8-7-16-26(21)17-19-11-13-20(25)14-12-19/h5-14,16H,3-4,15,17-18H2,1-2H3
InChIKeyJJIMFFOXAAJFRA-UHFFFAOYSA-N
XLogP5.75
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxybenzamide
CID 4004357
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 3472822
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxybenzamide
CID 5037355
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide (CID 5110037) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)c1ccccc1OC.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide?
The InChIKey is JJIMFFOXAAJFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-3-4-15-27(24(28)22-9-5-6-10-23(22)29-2)18-21-8-7-16-26(21)17-19-11-13-20(25)14-12-19/h5-14,16H,3-4,15,17-18H2,1-2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide has a molecular weight of 455.40 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide is sourced from PubChem (CID 5110037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).