N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide

C22H25N3O5 — CID 4951317

IUPACN-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C22H25N3O5/c1-16(30-18-12-10-17(11-13-18)25(28)29)21(26)23-20-9-5-4-8-19(20)22(27)24-14-6-2-3-7-15-24/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,23,26)
InChIKeyJGJQDJCKWSHPQM-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.02
Rot. Bonds6

About N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide

N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide (PubChem CID 4951317) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide
PubChem CID4951317
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C22H25N3O5/c1-16(30-18-12-10-17(11-13-18)25(28)29)21(26)23-20-9-5-4-8-19(20)22(27)24-14-6-2-3-7-15-24/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,23,26)
InChIKeyJGJQDJCKWSHPQM-UHFFFAOYSA-N
XLogP4.02
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 40796627
2-[2-(4-nitrophenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 4951327
(2R)-2-(3-methoxyphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 28637146
2-(4-chloro-3-methylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 2995669
2-(4-nitrophenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 4936008
2-(3-methylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 5138482
(2S)-2-(2-chlorophenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 40796739
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
2-(2,6-dimethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 4958532
N-(2-cyanophenyl)-2-(4-nitrophenoxy)propanamide
CID 4951222
2-(4-methylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 4933116
2-(4-methylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]propanamide
CID 4939471

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide (CID 4951317) is N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide?
The InChIKey is JGJQDJCKWSHPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16(30-18-12-10-17(11-13-18)25(28)29)21(26)23-20-9-5-4-8-19(20)22(27)24-14-6-2-3-7-15-24/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,23,26).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide?
N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide has a molecular weight of 411.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 4951317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).