3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

C22H30BrN3O2 — CID 4661017

IUPAC3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H30BrN3O2/c1-4-6-14-25(16-20-11-8-13-24(20)3)21(27)17-26(12-5-2)22(28)18-9-7-10-19(23)15-18/h7-11,13,15H,4-6,12,14,16-17H2,1-3H3
InChIKeyHPBZFTCEAUUAMY-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.47
Rot. Bonds10

About 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 4661017) has the molecular formula C22H30BrN3O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
PubChem CID4661017
Molecular FormulaC22H30BrN3O2
Molecular Weight448.41 g/mol
Exact Mass447.15
IUPAC Name3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H30BrN3O2/c1-4-6-14-25(16-20-11-8-13-24(20)3)21(27)17-26(12-5-2)22(28)18-9-7-10-19(23)15-18/h7-11,13,15H,4-6,12,14,16-17H2,1-3H3
InChIKeyHPBZFTCEAUUAMY-UHFFFAOYSA-N
XLogP4.47
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
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
4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3938676
3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4043231
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-propylbenzamide
CID 42759986
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 4042213
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3505125
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)naphthalene-2-carboxamide
CID 4541254
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
N-(2-amino-2-oxoethyl)-3-bromo-N-butylbenzamide
CID 60766751
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 4661017) is 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is HPBZFTCEAUUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O2/c1-4-6-14-25(16-20-11-8-13-24(20)3)21(27)17-26(12-5-2)22(28)18-9-7-10-19(23)15-18/h7-11,13,15H,4-6,12,14,16-17H2,1-3H3.
What are the key properties of 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 448.41 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 4661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).