3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide

C27H31N3O3 — CID 54823706

IUPAC3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CNc2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H31N3O3/c1-20(2)18-26(31)29-23-8-10-24(11-9-23)30-27(32)19-28-22-12-14-25(15-13-22)33-17-16-21-6-4-3-5-7-21/h3-15,20,28H,16-19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRABGZJKPZLQBFI-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.34
Rot. Bonds11

About 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide

3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide (PubChem CID 54823706) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide
PubChem CID54823706
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CNc2ccc(OCCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H31N3O3/c1-20(2)18-26(31)29-23-8-10-24(11-9-23)30-27(32)19-28-22-12-14-25(15-13-22)33-17-16-21-6-4-3-5-7-21/h3-15,20,28H,16-19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRABGZJKPZLQBFI-UHFFFAOYSA-N
XLogP5.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-phenylethoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822610
N-(4-methylphenyl)-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54824064
2-[4-(2-methoxyethoxy)anilino]-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54822166
2-(4-ethoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54811684
3-methyl-N-[4-[[2-[4-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]butanamide
CID 54839278
N-(4-acetamidophenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825334
N-butan-2-yl-4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]benzamide
CID 54823938
N-butan-2-yl-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54823902
N-ethyl-4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]benzamide
CID 54823874
N,N-dimethyl-3-[4-[[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]phenyl]propanamide
CID 54845564
N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54823082
N-[4-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839600

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide (CID 54823706) is 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CNc2ccc(OCCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide?
The InChIKey is RABGZJKPZLQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(2)18-26(31)29-23-8-10-24(11-9-23)30-27(32)19-28-22-12-14-25(15-13-22)33-17-16-21-6-4-3-5-7-21/h3-15,20,28H,16-19H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide?
3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide has a molecular weight of 445.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 54823706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).