3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C22H28BrN3O3 — CID 4043231

IUPAC3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H28BrN3O3/c1-24-11-4-8-20(24)15-26(19-9-10-19)21(27)16-25(12-5-13-29-2)22(28)17-6-3-7-18(23)14-17/h3-4,6-8,11,14,19H,5,9-10,12-13,15-16H2,1-2H3
InChIKeyDMYKEIXNMAGOTI-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.46
Rot. Bonds10

About 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 4043231) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID4043231
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H28BrN3O3/c1-24-11-4-8-20(24)15-26(19-9-10-19)21(27)16-25(12-5-13-29-2)22(28)17-6-3-7-18(23)14-17/h3-4,6-8,11,14,19H,5,9-10,12-13,15-16H2,1-2H3
InChIKeyDMYKEIXNMAGOTI-UHFFFAOYSA-N
XLogP3.46
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4212133
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
CID 4033820
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237806
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
CID 5041159
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 5222345
(2R)-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 7216924
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 4044022
N-cyclopropyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3894994
N-butyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethylbenzamide
CID 3473022
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
CID 3470334

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 4043231) is 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is DMYKEIXNMAGOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-24-11-4-8-20(24)15-26(19-9-10-19)21(27)16-25(12-5-13-29-2)22(28)17-6-3-7-18(23)14-17/h3-4,6-8,11,14,19H,5,9-10,12-13,15-16H2,1-2H3.
What are the key properties of 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 462.39 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4043231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).