N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide

C23H32BrN3O2 — CID 42768575

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide
SMILESCOCCNCC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C23H32BrN3O2/c1-29-15-13-25-16-23(28)27(21-6-3-2-4-7-21)18-22-8-5-14-26(22)17-19-9-11-20(24)12-10-19/h5,8-12,14,21,25H,2-4,6-7,13,15-18H2,1H3
InChIKeyXRLWZHFDHOLNGH-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.20
Rot. Bonds10

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide (PubChem CID 42768575) has the molecular formula C23H32BrN3O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide
PubChem CID42768575
Molecular FormulaC23H32BrN3O2
Molecular Weight462.43 g/mol
Exact Mass461.17
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide
SMILESCOCCNCC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C23H32BrN3O2/c1-29-15-13-25-16-23(28)27(21-6-3-2-4-7-21)18-22-8-5-14-26(22)17-19-9-11-20(24)12-10-19/h5,8-12,14,21,25H,2-4,6-7,13,15-18H2,1H3
InChIKeyXRLWZHFDHOLNGH-UHFFFAOYSA-N
XLogP4.20
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 42770742
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 3276001
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 4013000
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-cyclohexylhexanamide
CID 42763555
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyloctanamide
CID 42763553
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyldecanamide
CID 5181693
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopentanecarboxamide
CID 3954494
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-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 3891754
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxybenzamide
CID 4004357

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide (CID 42768575) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide is COCCNCC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide?
The InChIKey is XRLWZHFDHOLNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O2/c1-29-15-13-25-16-23(28)27(21-6-3-2-4-7-21)18-22-8-5-14-26(22)17-19-9-11-20(24)12-10-19/h5,8-12,14,21,25H,2-4,6-7,13,15-18H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide has a molecular weight of 462.43 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide is sourced from PubChem (CID 42768575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).