4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide

C31H31N3O4 — CID 54825206

IUPAC4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(NC(=O)CNc2cccc(OCCOc3ccccc3)c2)cc1)c1ccccc1
InChIInChI=1S/C31H31N3O4/c1-23(24-9-4-2-5-10-24)33-31(36)25-15-17-26(18-16-25)34-30(35)22-32-27-11-8-14-29(21-27)38-20-19-37-28-12-6-3-7-13-28/h2-18,21,23,32H,19-20,22H2,1H3,(H,33,36)(H,34,35)
InChIKeyMXOGPZHWPGAVFV-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.69
Rot. Bonds12

About 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide

4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 54825206) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID54825206
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(NC(=O)CNc2cccc(OCCOc3ccccc3)c2)cc1)c1ccccc1
InChIInChI=1S/C31H31N3O4/c1-23(24-9-4-2-5-10-24)33-31(36)25-15-17-26(18-16-25)34-30(35)22-32-27-11-8-14-29(21-27)38-20-19-37-28-12-6-3-7-13-28/h2-18,21,23,32H,19-20,22H2,1H3,(H,33,36)(H,34,35)
InChIKeyMXOGPZHWPGAVFV-UHFFFAOYSA-N
XLogP5.69
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846203
2-[3-(2-methoxyethoxy)anilino]-N-(1-phenylethyl)acetamide
CID 54829392
3-[[2-(4-ethoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842146
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842100
4-[[2-(naphthalen-2-ylamino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54839780
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846404
4-[[2-(3,4-dichloroanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54813173
4-[[2-(4-fluoroanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54813381
3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54846365
3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951
4-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54846408
N-methyl-4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]benzamide
CID 54823116

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide (CID 54825206) is 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(NC(=O)CNc2cccc(OCCOc3ccccc3)c2)cc1)c1ccccc1.
What is the InChIKey of 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is MXOGPZHWPGAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-23(24-9-4-2-5-10-24)33-31(36)25-15-17-26(18-16-25)34-30(35)22-32-27-11-8-14-29(21-27)38-20-19-37-28-12-6-3-7-13-28/h2-18,21,23,32H,19-20,22H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide?
4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 509.61 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(2-phenoxyethoxy)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 54825206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).