2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide

C27H31N3O3 — CID 54827227

IUPAC2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CNc2ccccc2OCCCc2ccccc2)cc1
InChIInChI=1S/C27H31N3O3/c1-20(2)27(32)30-23-16-14-22(15-17-23)29-26(31)19-28-24-12-6-7-13-25(24)33-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,20,28H,8,11,18-19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyTVSXIIDABQSEBN-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.34
Rot. Bonds11

About 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide

2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide (PubChem CID 54827227) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
PubChem CID54827227
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)CNc2ccccc2OCCCc2ccccc2)cc1
InChIInChI=1S/C27H31N3O3/c1-20(2)27(32)30-23-16-14-22(15-17-23)29-26(31)19-28-24-12-6-7-13-25(24)33-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,20,28H,8,11,18-19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyTVSXIIDABQSEBN-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-[2-(2-ethoxyethoxy)anilino]acetyl]amino]phenyl]-2-methylpropanamide
CID 54827316
N-(3,4-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54826855
N-(3,5-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827069
N-[4-[[2-oxo-2-[2-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839684
2-[2-(2-ethoxyethoxy)anilino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54827411
3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide
CID 54827048
2-methyl-N-[3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]propanamide
CID 54831793
N-(2-ethyl-6-methylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54826773
3-phenyl-N-[3-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54826779
2-methyl-N-[4-[[2-[4-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]propanamide
CID 54839162
2-(2-butoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 54827744
2-[4-(2-phenylethoxy)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54823768

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide (CID 54827227) is 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide is CC(C)C(=O)Nc1ccc(NC(=O)CNc2ccccc2OCCCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide?
The InChIKey is TVSXIIDABQSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(2)27(32)30-23-16-14-22(15-17-23)29-26(31)19-28-24-12-6-7-13-25(24)33-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,20,28H,8,11,18-19H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide?
2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide 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 2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 54827227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).