N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide

C28H30N2O4 — CID 26159512

IUPACN-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c31-27(22-10-9-15-26(21-22)34-19-18-33-25-13-4-3-5-14-25)29-24-12-8-11-23(20-24)28(32)30-16-6-1-2-7-17-30/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H,29,31)
InChIKeyIVNLOGYUMZYDIH-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.41
Rot. Bonds8

About N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide

N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 26159512) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID26159512
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c31-27(22-10-9-15-26(21-22)34-19-18-33-25-13-4-3-5-14-25)29-24-12-8-11-23(20-24)28(32)30-16-6-1-2-7-17-30/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H,29,31)
InChIKeyIVNLOGYUMZYDIH-UHFFFAOYSA-N
XLogP5.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168534
3-propoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161679
N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
CID 26159451
N-[3-(azepane-1-carbonyl)phenyl]-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822838
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
4-hexoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168496
N-[3-(morpholine-4-carbonyl)phenyl]-3-propoxybenzamide
CID 17205539
N-(3-methylphenyl)-3-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 26164724
N-[4-(azepane-1-carbonyl)phenyl]-3-(3-methylbutoxy)benzamide
CID 17199103
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
3-ethoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196395
3-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205535

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide (CID 26159512) is N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide is O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is IVNLOGYUMZYDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c31-27(22-10-9-15-26(21-22)34-19-18-33-25-13-4-3-5-14-25)29-24-12-8-11-23(20-24)28(32)30-16-6-1-2-7-17-30/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H,29,31).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide?
N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 458.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 26159512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).