N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H32BrN3O3S — CID 4252734

IUPACN-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H32BrN3O3S/c1-3-34-16-7-15-30(27(33)29-24-12-10-23(28)11-13-24)20-26(32)31(18-22-8-5-4-6-9-22)19-25-21(2)14-17-35-25/h4-6,8-14,17H,3,7,15-16,18-20H2,1-2H3,(H,29,33)
InChIKeyXFQKVXKRQFZMMU-UHFFFAOYSA-N
MW558.54 g/mol
LogP6.31
Rot. Bonds12

About N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4252734) has the molecular formula C27H32BrN3O3S and a molecular weight of 558.54 g/mol. Its IUPAC name is N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4252734
Molecular FormulaC27H32BrN3O3S
Molecular Weight558.54 g/mol
Exact Mass557.13
IUPAC NameN-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H32BrN3O3S/c1-3-34-16-7-15-30(27(33)29-24-12-10-23(28)11-13-24)20-26(32)31(18-22-8-5-4-6-9-22)19-25-21(2)14-17-35-25/h4-6,8-14,17H,3,7,15-16,18-20H2,1-2H3,(H,29,33)
InChIKeyXFQKVXKRQFZMMU-UHFFFAOYSA-N
XLogP6.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 56.31
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-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206527
N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
N-benzyl-2-[(4-bromophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031313
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4565520
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
CID 5099512
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573
2-[(4-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4305070
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3271245
N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 46114415

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4252734) is N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XFQKVXKRQFZMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3S/c1-3-34-16-7-15-30(27(33)29-24-12-10-23(28)11-13-24)20-26(32)31(18-22-8-5-4-6-9-22)19-25-21(2)14-17-35-25/h4-6,8-14,17H,3,7,15-16,18-20H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 558.54 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4252734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).