N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide

C24H33BrN2O — CID 42763555

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
SMILESCCCCCC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C24H33BrN2O/c1-2-3-5-12-24(28)27(22-9-6-4-7-10-22)19-23-11-8-17-26(23)18-20-13-15-21(25)16-14-20/h8,11,13-17,22H,2-7,9-10,12,18-19H2,1H3
InChIKeyVLVHRHVWDITPFA-UHFFFAOYSA-N
MW445.45 g/mol
LogP6.54
Rot. Bonds9

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide (PubChem CID 42763555) has the molecular formula C24H33BrN2O and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
PubChem CID42763555
Molecular FormulaC24H33BrN2O
Molecular Weight445.45 g/mol
Exact Mass444.18
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
SMILESCCCCCC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C24H33BrN2O/c1-2-3-5-12-24(28)27(22-9-6-4-7-10-22)19-23-11-8-17-26(23)18-20-13-15-21(25)16-14-20/h8,11,13-17,22H,2-7,9-10,12,18-19H2,1H3
InChIKeyVLVHRHVWDITPFA-UHFFFAOYSA-N
XLogP6.54
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 5176645
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide
CID 3981232
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-cyclohexylcyclopropanecarboxamide
CID 3665186
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopentanecarboxamide
CID 3954494
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 4212169
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769
2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 5001570
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(2-methoxyethylamino)acetamide
CID 42768575

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide (CID 42763555) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide is CCCCCC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide?
The InChIKey is VLVHRHVWDITPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN2O/c1-2-3-5-12-24(28)27(22-9-6-4-7-10-22)19-23-11-8-17-26(23)18-20-13-15-21(25)16-14-20/h8,11,13-17,22H,2-7,9-10,12,18-19H2,1H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide has a molecular weight of 445.45 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide is sourced from PubChem (CID 42763555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).