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

C22H28BrN3O2 — CID 3933936

IUPAC4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C22H28BrN3O2/c1-3-4-14-25(15-20-6-5-13-24(20)2)21(27)16-26(19-11-12-19)22(28)17-7-9-18(23)10-8-17/h5-10,13,19H,3-4,11-12,14-16H2,1-2H3
InChIKeyRTZQFJIDZAANCD-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.22
Rot. Bonds9

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

4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide (PubChem CID 3933936) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
PubChem CID3933936
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc(Br)cc1)C1CC1
InChIInChI=1S/C22H28BrN3O2/c1-3-4-14-25(15-20-6-5-13-24(20)2)21(27)16-26(19-11-12-19)22(28)17-7-9-18(23)10-8-17/h5-10,13,19H,3-4,11-12,14-16H2,1-2H3
InChIKeyRTZQFJIDZAANCD-UHFFFAOYSA-N
XLogP4.22
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.22
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-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3473022
4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3938676
4-butyl-N-cyclohexyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4042196
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 1200621
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
N-butyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 4675917
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 3283389
N-butyl-2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 3647212
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 4317444
3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4043231

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide (CID 3933936) is 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide is CCCCN(Cc1cccn1C)C(=O)CN(C(=O)c1ccc(Br)cc1)C1CC1.
What is the InChIKey of 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide?
The InChIKey is RTZQFJIDZAANCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-3-4-14-25(15-20-6-5-13-24(20)2)21(27)16-26(19-11-12-19)22(28)17-7-9-18(23)10-8-17/h5-10,13,19H,3-4,11-12,14-16H2,1-2H3.
What are the key properties of 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide?
4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide has a molecular weight of 446.39 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 3933936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).