4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide

C23H32BrN3O2 — CID 3938676

IUPAC4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H32BrN3O2/c1-5-6-14-26(23(29)19-9-11-20(24)12-10-19)17-22(28)27(15-18(2)3)16-21-8-7-13-25(21)4/h7-13,18H,5-6,14-17H2,1-4H3
InChIKeyLDFSXHNZDMPRQJ-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.71
Rot. Bonds10

About 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide

4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3938676) has the molecular formula C23H32BrN3O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID3938676
Molecular FormulaC23H32BrN3O2
Molecular Weight462.43 g/mol
Exact Mass461.17
IUPAC Name4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H32BrN3O2/c1-5-6-14-26(23(29)19-9-11-20(24)12-10-19)17-22(28)27(15-18(2)3)16-21-8-7-13-25(21)4/h7-13,18H,5-6,14-17H2,1-4H3
InChIKeyLDFSXHNZDMPRQJ-UHFFFAOYSA-N
XLogP4.71
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 42760015
N-butyl-3-fluoro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4016065
2-[butyl(ethylcarbamoyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3601596
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
CID 3933936
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 3309616
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3458486
3-methoxy-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4270799
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
N-butan-2-yl-4-ethyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 42767731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 3938676) is 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is LDFSXHNZDMPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O2/c1-5-6-14-26(23(29)19-9-11-20(24)12-10-19)17-22(28)27(15-18(2)3)16-21-8-7-13-25(21)4/h7-13,18H,5-6,14-17H2,1-4H3.
What are the key properties of 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide?
4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 462.43 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3938676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).