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

C17H21BrN2O — CID 42760015

IUPAC4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
SMILESCCCCN(Cc1cccn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O/c1-3-4-12-20(13-16-6-5-11-19(16)2)17(21)14-7-9-15(18)10-8-14/h5-11H,3-4,12-13H2,1-2H3
InChIKeyMROBEROQQLAUTB-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.23
Rot. Bonds6

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

4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide (PubChem CID 42760015) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
PubChem CID42760015
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
SMILESCCCCN(Cc1cccn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O/c1-3-4-12-20(13-16-6-5-11-19(16)2)17(21)14-7-9-15(18)10-8-14/h5-11H,3-4,12-13H2,1-2H3
InChIKeyMROBEROQQLAUTB-UHFFFAOYSA-N
XLogP4.23
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3938676
4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
CID 3933936
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-butyl-2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 3647212
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
N-butyl-4-methoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4289174
4-bromo-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4015195
4-bromo-N,N-dipentylbenzamide
CID 4599077
N-butyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3473022
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 4317444
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 4042213
4-butoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5184759

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide?
The IUPAC name of 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide (CID 42760015) is 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide is CCCCN(Cc1cccn1C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide?
The InChIKey is MROBEROQQLAUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-3-4-12-20(13-16-6-5-11-19(16)2)17(21)14-7-9-15(18)10-8-14/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide?
4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide has a molecular weight of 349.27 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide is sourced from PubChem (CID 42760015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).