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

C30H35N3O3 — CID 54825406

IUPACN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OCCCc2ccccc2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C30H35N3O3/c34-29(32-27-14-8-13-25(22-27)30(35)33-19-6-1-2-7-20-33)23-31-26-15-17-28(18-16-26)36-21-9-12-24-10-4-3-5-11-24/h3-5,8,10-11,13-18,22,31H,1-2,6-7,9,12,19-21,23H2,(H,32,34)
InChIKeyHEICWQCYFJEMFI-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.76
Rot. Bonds10

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

N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide (PubChem CID 54825406) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
PubChem CID54825406
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OCCCc2ccccc2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C30H35N3O3/c34-29(32-27-14-8-13-25(22-27)30(35)33-19-6-1-2-7-20-33)23-31-26-15-17-28(18-16-26)36-21-9-12-24-10-4-3-5-11-24/h3-5,8,10-11,13-18,22,31H,1-2,6-7,9,12,19-21,23H2,(H,32,34)
InChIKeyHEICWQCYFJEMFI-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-phenylpropoxy)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54825491
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822838
N-[3-(2-phenylethoxy)phenyl]-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841151
N-[3-(2-phenylethoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841655
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54823709
N-(4-butoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841009
2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54824283
2-(4-methoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54812026
N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822959
2-[4-(morpholine-4-carbonyl)anilino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54832122

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide (CID 54825406) is N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide is O=C(CNc1ccc(OCCCc2ccccc2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide?
The InChIKey is HEICWQCYFJEMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c34-29(32-27-14-8-13-25(22-27)30(35)33-19-6-1-2-7-20-33)23-31-26-15-17-28(18-16-26)36-21-9-12-24-10-4-3-5-11-24/h3-5,8,10-11,13-18,22,31H,1-2,6-7,9,12,19-21,23H2,(H,32,34).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide?
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]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 N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide is sourced from PubChem (CID 54825406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).