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

C31H31N3O3 — CID 54827048

IUPAC3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3ccccc3OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C31H31N3O3/c1-23-9-7-13-25(21-23)31(36)34-27-18-16-26(17-19-27)33-30(35)22-32-28-14-5-6-15-29(28)37-20-8-12-24-10-3-2-4-11-24/h2-7,9-11,13-19,21,32H,8,12,20,22H2,1H3,(H,33,35)(H,34,36)
InChIKeyCLRBHZTYZSKBCA-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.31
Rot. Bonds11

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

3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide (PubChem CID 54827048) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide
PubChem CID54827048
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=O)CNc3ccccc3OCCCc3ccccc3)cc2)c1
InChIInChI=1S/C31H31N3O3/c1-23-9-7-13-25(21-23)31(36)34-27-18-16-26(17-19-27)33-30(35)22-32-28-14-5-6-15-29(28)37-20-8-12-24-10-3-2-4-11-24/h2-7,9-11,13-19,21,32H,8,12,20,22H2,1H3,(H,33,35)(H,34,36)
InChIKeyCLRBHZTYZSKBCA-UHFFFAOYSA-N
XLogP6.31
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.31
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-ethyl-3-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
CID 54826893
N-(3,5-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827069
N-(3,4-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54826855
2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54827227
N-(2,5-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827070
3-phenyl-N-[3-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54826779
3-methyl-N-[4-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]phenyl]benzamide
CID 54837534
3-methyl-N-[4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]phenyl]benzamide
CID 54840284
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-phenylacetyl)amino]phenyl]benzamide
CID 5343922
N-(3-hexoxyphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827137

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide (CID 54827048) is 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(NC(=O)CNc3ccccc3OCCCc3ccccc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide?
The InChIKey is CLRBHZTYZSKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-23-9-7-13-25(21-23)31(36)34-27-18-16-26(17-19-27)33-30(35)22-32-28-14-5-6-15-29(28)37-20-8-12-24-10-3-2-4-11-24/h2-7,9-11,13-19,21,32H,8,12,20,22H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide?
3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide has a molecular weight of 493.61 g/mol, XLogP of 6.31, 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-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 54827048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).