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

C27H37N3O3 — CID 54823217

IUPACN-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide
SMILESCCCCCCOc1cccc(NCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C27H37N3O3/c1-2-3-4-9-19-33-25-12-10-11-24(20-25)28-21-26(31)29-23-15-13-22(14-16-23)27(32)30-17-7-5-6-8-18-30/h10-16,20,28H,2-9,17-19,21H2,1H3,(H,29,31)
InChIKeyKFTXJLLSKPEXRZ-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.71
Rot. Bonds11

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

N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide (PubChem CID 54823217) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide
PubChem CID54823217
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide
SMILESCCCCCCOc1cccc(NCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C27H37N3O3/c1-2-3-4-9-19-33-25-12-10-11-24(20-25)28-21-26(31)29-23-15-13-22(14-16-23)27(32)30-17-7-5-6-8-18-30/h10-16,20,28H,2-9,17-19,21H2,1H3,(H,29,31)
InChIKeyKFTXJLLSKPEXRZ-UHFFFAOYSA-N
XLogP5.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.71
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

N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
N-(4-hexoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54833896
N-(3-hexoxyphenyl)-2-[4-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54830769
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096
N-(4-butoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841009
N-[3-(2-ethoxyethoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841594
N-[4-(azepane-1-carbonyl)phenyl]-2-(4-propoxyanilino)acetamide
CID 54823006
N-[3-(2-phenylethoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841655
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
N-(4-heptoxyphenyl)-2-[4-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54830572
N-(4-heptoxyphenyl)-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832283

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide (CID 54823217) is N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide is CCCCCCOc1cccc(NCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide?
The InChIKey is KFTXJLLSKPEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-2-3-4-9-19-33-25-12-10-11-24(20-25)28-21-26(31)29-23-15-13-22(14-16-23)27(32)30-17-7-5-6-8-18-30/h10-16,20,28H,2-9,17-19,21H2,1H3,(H,29,31).
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide?
N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide has a molecular weight of 451.61 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide is sourced from PubChem (CID 54823217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).