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

C26H33N3O4 — CID 54821563

IUPACN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OCC2CCCO2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H33N3O4/c30-25(18-27-21-10-12-23(13-11-21)33-19-24-9-6-16-32-24)28-22-8-5-7-20(17-22)26(31)29-14-3-1-2-4-15-29/h5,7-8,10-13,17,24,27H,1-4,6,9,14-16,18-19H2,(H,28,30)
InChIKeyISFCCRGPWHHJDT-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.31
Rot. Bonds8

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

N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide (PubChem CID 54821563) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
PubChem CID54821563
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OCC2CCCO2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H33N3O4/c30-25(18-27-21-10-12-23(13-11-21)33-19-24-9-6-16-32-24)28-22-8-5-7-20(17-22)26(31)29-14-3-1-2-4-15-29/h5,7-8,10-13,17,24,27H,1-4,6,9,14-16,18-19H2,(H,28,30)
InChIKeyISFCCRGPWHHJDT-UHFFFAOYSA-N
XLogP4.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(oxolan-2-ylmethoxy)phenyl]-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843525
N-[3-(azepane-1-carbonyl)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828466
2-[4-(oxolan-2-ylmethoxy)anilino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821595
N-(oxolan-2-ylmethyl)-3-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841657
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822838
2-(4-methoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54812026
N-(3-methoxypropyl)-3-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821463
2-[4-(2-methylprop-2-enoxy)anilino]-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54824283
2-(4-bromoanilino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54810968
2-(4-chloroanilino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54810381
3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide
CID 54821431
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide (CID 54821563) is N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide is O=C(CNc1ccc(OCC2CCCO2)cc1)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide?
The InChIKey is ISFCCRGPWHHJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c30-25(18-27-21-10-12-23(13-11-21)33-19-24-9-6-16-32-24)28-22-8-5-7-20(17-22)26(31)29-14-3-1-2-4-15-29/h5,7-8,10-13,17,24,27H,1-4,6,9,14-16,18-19H2,(H,28,30).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide?
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide has a molecular weight of 451.57 g/mol, XLogP of 4.31, 8 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-(oxolan-2-ylmethoxy)anilino]acetamide is sourced from PubChem (CID 54821563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).