N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide

C24H30N2O3 — CID 26159451

IUPACN-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H30N2O3/c1-2-3-17-29-22-13-11-19(12-14-22)23(27)25-21-10-8-9-20(18-21)24(28)26-15-6-4-5-7-16-26/h8-14,18H,2-7,15-17H2,1H3,(H,25,27)
InChIKeyLNZSYCHUIBHMSG-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.13
Rot. Bonds7

About N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide

N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide (PubChem CID 26159451) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
PubChem CID26159451
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H30N2O3/c1-2-3-17-29-22-13-11-19(12-14-22)23(27)25-21-10-8-9-20(18-21)24(28)26-15-6-4-5-7-16-26/h8-14,18H,2-7,15-17H2,1H3,(H,25,27)
InChIKeyLNZSYCHUIBHMSG-UHFFFAOYSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168496
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
3-propoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161679
N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 26159512
3-(2-phenoxyethoxy)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168534
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096
N-[4-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 26167540
N-(4-butoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841009
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
4-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205497
5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161701

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide (CID 26159451) is N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide?
The InChIKey is LNZSYCHUIBHMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-2-3-17-29-22-13-11-19(12-14-22)23(27)25-21-10-8-9-20(18-21)24(28)26-15-6-4-5-7-16-26/h8-14,18H,2-7,15-17H2,1H3,(H,25,27).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide?
N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide has a molecular weight of 394.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide is sourced from PubChem (CID 26159451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).