N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide

C21H25ClN2O2 — CID 18291163

IUPACN-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-16(26-20-12-6-17(22)7-13-20)21(25)23-18-8-10-19(11-9-18)24-14-4-2-3-5-15-24/h6-13,16H,2-5,14-15H2,1H3,(H,23,25)
InChIKeyIIYIYKHRTBHSEA-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.13
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide

N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide (PubChem CID 18291163) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
PubChem CID18291163
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-16(26-20-12-6-17(22)7-13-20)21(25)23-18-8-10-19(11-9-18)24-14-4-2-3-5-15-24/h6-13,16H,2-5,14-15H2,1H3,(H,23,25)
InChIKeyIIYIYKHRTBHSEA-UHFFFAOYSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
2-(4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 17419365
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686
2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
(2R)-2-(3,4-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 95077718
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636
2-(4-chlorophenoxy)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56559401
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 41408806
(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100506199
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 4943957

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide (CID 18291163) is N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide?
The InChIKey is IIYIYKHRTBHSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-16(26-20-12-6-17(22)7-13-20)21(25)23-18-8-10-19(11-9-18)24-14-4-2-3-5-15-24/h6-13,16H,2-5,14-15H2,1H3,(H,23,25).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide?
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide has a molecular weight of 372.90 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide is sourced from PubChem (CID 18291163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).