3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C29H35BrClN3O2 — CID 3913900

IUPAC3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(CC(C)C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C29H35BrClN3O2/c1-21(2)16-33(19-26-12-8-14-32(26)18-24-9-5-6-13-27(24)31)28(35)20-34(17-22(3)4)29(36)23-10-7-11-25(30)15-23/h5-15,21-22H,16-20H2,1-4H3
InChIKeyCESRJVYRZPIZCO-UHFFFAOYSA-N
MW572.98 g/mol
LogP6.74
Rot. Bonds11

About 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 3913900) has the molecular formula C29H35BrClN3O2 and a molecular weight of 572.98 g/mol. Its IUPAC name is 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
PubChem CID3913900
Molecular FormulaC29H35BrClN3O2
Molecular Weight572.98 g/mol
Exact Mass571.16
IUPAC Name3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(CC(C)C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C29H35BrClN3O2/c1-21(2)16-33(19-26-12-8-14-32(26)18-24-9-5-6-13-27(24)31)28(35)20-34(17-22(3)4)29(36)23-10-7-11-25(30)15-23/h5-15,21-22H,16-20H2,1-4H3
InChIKeyCESRJVYRZPIZCO-UHFFFAOYSA-N
XLogP6.74
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4004556
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
CID 5030856
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
CID 5128947
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4649921
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 5029187
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 5031255

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 3913900) is 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(CC(C)C)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is CESRJVYRZPIZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrClN3O2/c1-21(2)16-33(19-26-12-8-14-32(26)18-24-9-5-6-13-27(24)31)28(35)20-34(17-22(3)4)29(36)23-10-7-11-25(30)15-23/h5-15,21-22H,16-20H2,1-4H3.
What are the key properties of 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 572.98 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3913900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).