N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide

C31H31N3O4 — CID 54823082

IUPACN-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NC(=O)CNc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31N3O4/c35-30(20-11-24-7-3-1-4-8-24)33-26-12-14-27(15-13-26)34-31(36)23-32-25-16-18-29(19-17-25)38-22-21-37-28-9-5-2-6-10-28/h1-10,12-19,32H,11,20-23H2,(H,33,35)(H,34,36)
InChIKeyWLLFTFHYAQYANB-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.77
Rot. Bonds13

About N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide

N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide (PubChem CID 54823082) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
PubChem CID54823082
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC NameN-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NC(=O)CNc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31N3O4/c35-30(20-11-24-7-3-1-4-8-24)33-26-12-14-27(15-13-26)34-31(36)23-32-25-16-18-29(19-17-25)38-22-21-37-28-9-5-2-6-10-28/h1-10,12-19,32H,11,20-23H2,(H,33,35)(H,34,36)
InChIKeyWLLFTFHYAQYANB-UHFFFAOYSA-N
XLogP5.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839600
2-[4-(2-phenoxyethoxy)anilino]-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 54823077
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904
N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
2-[4-(2-methoxyethoxy)anilino]-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54822166
N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54822685
N-[3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837399
N-[4-[[2-[3-(2-methoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829431
N-(4-methylphenyl)-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54824064
N-(4-acetamidophenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825334
2-(4-ethoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54811684

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide (CID 54823082) is N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc(NC(=O)CNc2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide?
The InChIKey is WLLFTFHYAQYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c35-30(20-11-24-7-3-1-4-8-24)33-26-12-14-27(15-13-26)34-31(36)23-32-25-16-18-29(19-17-25)38-22-21-37-28-9-5-2-6-10-28/h1-10,12-19,32H,11,20-23H2,(H,33,35)(H,34,36).
What are the key properties of N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide?
N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide has a molecular weight of 509.61 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 54823082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).