N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide

C28H38BrN3O3 — CID 3276001

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)C1CCC1
InChIInChI=1S/C28H38BrN3O3/c1-35-18-17-31(28(34)23-7-5-8-23)21-27(33)32(25-9-3-2-4-10-25)20-26-11-6-16-30(26)19-22-12-14-24(29)15-13-22/h6,11-16,23,25H,2-5,7-10,17-21H2,1H3
InChIKeyBXZLCAHZFZBGGZ-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.24
Rot. Bonds11

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide (PubChem CID 3276001) has the molecular formula C28H38BrN3O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
PubChem CID3276001
Molecular FormulaC28H38BrN3O3
Molecular Weight544.53 g/mol
Exact Mass543.21
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)C1CCC1
InChIInChI=1S/C28H38BrN3O3/c1-35-18-17-31(28(34)23-7-5-8-23)21-27(33)32(25-9-3-2-4-10-25)20-26-11-6-16-30(26)19-22-12-14-24(29)15-13-22/h6,11-16,23,25H,2-5,7-10,17-21H2,1H3
InChIKeyBXZLCAHZFZBGGZ-UHFFFAOYSA-N
XLogP5.24
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 3891754
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 5132299
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopentanecarboxamide
CID 3954494
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4212787
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide
CID 42768575
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopropanecarboxamide
CID 3665186
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 4013000
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4619179

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide (CID 3276001) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
The InChIKey is BXZLCAHZFZBGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O3/c1-35-18-17-31(28(34)23-7-5-8-23)21-27(33)32(25-9-3-2-4-10-25)20-26-11-6-16-30(26)19-22-12-14-24(29)15-13-22/h6,11-16,23,25H,2-5,7-10,17-21H2,1H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide has a molecular weight of 544.53 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide is sourced from PubChem (CID 3276001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).