N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide

C29H33N3O4 — CID 54822838

IUPACN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OCCOc2ccccc2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H33N3O4/c33-28(31-25-10-8-9-23(21-25)29(34)32-17-6-1-2-7-18-32)22-30-24-13-15-27(16-14-24)36-20-19-35-26-11-4-3-5-12-26/h3-5,8-16,21,30H,1-2,6-7,17-20,22H2,(H,31,33)
InChIKeyRYPCAPGKYOJYBK-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.21
Rot. Bonds10

About N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide

N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide (PubChem CID 54822838) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
PubChem CID54822838
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OCCOc2ccccc2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H33N3O4/c33-28(31-25-10-8-9-23(21-25)29(34)32-17-6-1-2-7-18-32)22-30-24-13-15-27(16-14-24)36-20-19-35-26-11-4-3-5-12-26/h3-5,8-16,21,30H,1-2,6-7,17-20,22H2,(H,31,33)
InChIKeyRYPCAPGKYOJYBK-UHFFFAOYSA-N
XLogP5.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
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-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825406
2-[4-(3-phenylpropoxy)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54825491
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822959
N-[4-(2-phenoxyethoxy)phenyl]-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834026
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096
2-(4-methoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54812026
N-(4-butoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841009
N-[3-(2-phenylethoxy)phenyl]-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841151
2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54824283
N-[3-(2-phenylethoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841655
N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
2-[4-(2-methoxyethoxy)anilino]-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54822272

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide (CID 54822838) is N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide is O=C(CNc1ccc(OCCOc2ccccc2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide?
The InChIKey is RYPCAPGKYOJYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c33-28(31-25-10-8-9-23(21-25)29(34)32-17-6-1-2-7-18-32)22-30-24-13-15-27(16-14-24)36-20-19-35-26-11-4-3-5-12-26/h3-5,8-16,21,30H,1-2,6-7,17-20,22H2,(H,31,33).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide?
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide has a molecular weight of 487.60 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide is sourced from PubChem (CID 54822838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).