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

C30H35N3O3 — CID 54835286

IUPAC2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide
SMILESO=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C30H35N3O3/c34-29(23-31-26-18-16-25(17-19-26)30(35)33-20-8-1-2-9-21-33)32-27-14-6-7-15-28(27)36-22-10-13-24-11-4-3-5-12-24/h3-7,11-12,14-19,31H,1-2,8-10,13,20-23H2,(H,32,34)
InChIKeyOVNPSKZSGFENKS-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.76
Rot. Bonds10

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

2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide (PubChem CID 54835286) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide
PubChem CID54835286
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide
SMILESO=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C30H35N3O3/c34-29(23-31-26-18-16-25(17-19-26)30(35)33-20-8-1-2-9-21-33)32-27-14-6-7-15-28(27)36-22-10-13-24-11-4-3-5-12-24/h3-7,11-12,14-19,31H,1-2,8-10,13,20-23H2,(H,32,34)
InChIKeyOVNPSKZSGFENKS-UHFFFAOYSA-N
XLogP5.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(azepane-1-carbonyl)anilino]-N-(2-phenylmethoxyphenyl)acetamide
CID 54834877
2-[4-(azepane-1-carbonyl)anilino]-N-(2-ethoxyphenyl)acetamide
CID 54835054
N-[2-(2-methylpropoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841714
N-[3-(2-phenylethoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841655
N-[4-[[2-oxo-2-[2-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839684
2-[4-(2-phenylethoxy)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54823768
N-[4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839493
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-(2-propan-2-yloxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834093
N-(2-phenylmethoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843435
2-[4-(morpholine-4-carbonyl)anilino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54832122

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide (CID 54835286) is 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide is O=C(CNc1ccc(C(=O)N2CCCCCC2)cc1)Nc1ccccc1OCCCc1ccccc1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide?
The InChIKey is OVNPSKZSGFENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c34-29(23-31-26-18-16-25(17-19-26)30(35)33-20-8-1-2-9-21-33)32-27-14-6-7-15-28(27)36-22-10-13-24-11-4-3-5-12-24/h3-7,11-12,14-19,31H,1-2,8-10,13,20-23H2,(H,32,34).
What are the key properties of 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide?
2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)anilino]-N-[2-(3-phenylpropoxy)phenyl]acetamide is sourced from PubChem (CID 54835286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).