2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide

C23H29BrN4O2 — CID 16593688

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1
InChIInChI=1S/C23H29BrN4O2/c1-15-16(2)28(19-7-5-6-8-19)23(20(15)12-25)26-22(29)14-27(3)13-17-11-18(24)9-10-21(17)30-4/h9-11,19H,5-8,13-14H2,1-4H3,(H,26,29)
InChIKeyDAPOSROXGNSFNH-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.93
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide (PubChem CID 16593688) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
PubChem CID16593688
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1
InChIInChI=1S/C23H29BrN4O2/c1-15-16(2)28(19-7-5-6-8-19)23(20(15)12-25)26-22(29)14-27(3)13-17-11-18(24)9-10-21(17)30-4/h9-11,19H,5-8,13-14H2,1-4H3,(H,26,29)
InChIKeyDAPOSROXGNSFNH-UHFFFAOYSA-N
XLogP4.93
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 78836293
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 18268825
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-cyclopentylacetamide
CID 27098608
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 42489367
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 35801164
4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 2657702
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 129377488
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(methylcarbamoyl)acetamide
CID 8558737
N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)-2-[2-hydroxyethyl(prop-2-enyl)amino]acetamide
CID 111423084
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 9432348

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide (CID 16593688) is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide is COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
The InChIKey is DAPOSROXGNSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-15-16(2)28(19-7-5-6-8-19)23(20(15)12-25)26-22(29)14-27(3)13-17-11-18(24)9-10-21(17)30-4/h9-11,19H,5-8,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide?
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide has a molecular weight of 473.42 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide is sourced from PubChem (CID 16593688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).