N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide

C22H28N2O — CID 16889356

IUPACN-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2ccc(N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O/c1-18-6-10-20(11-7-18)22(25)23-15-14-19-8-12-21(13-9-19)24-16-4-2-3-5-17-24/h6-13H,2-5,14-17H2,1H3,(H,23,25)
InChIKeyQJUGZIHICBZTEC-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.35
Rot. Bonds5

About N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide

N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide (PubChem CID 16889356) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
PubChem CID16889356
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2ccc(N3CCCCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O/c1-18-6-10-20(11-7-18)22(25)23-15-14-19-8-12-21(13-9-19)24-16-4-2-3-5-17-24/h6-13H,2-5,14-17H2,1H3,(H,23,25)
InChIKeyQJUGZIHICBZTEC-UHFFFAOYSA-N
XLogP4.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889466
N-[2-(4-piperidin-1-ylphenyl)ethyl]pyridine-4-carboxamide
CID 110404973
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
N-[2-(5-methylfuran-2-yl)ethyl]-4-piperidin-1-ylbenzamide
CID 91796019
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889266
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
CID 174252989
2-(4-chlorophenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 16890076

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide (CID 16889356) is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2ccc(N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide?
The InChIKey is QJUGZIHICBZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-18-6-10-20(11-7-18)22(25)23-15-14-19-8-12-21(13-9-19)24-16-4-2-3-5-17-24/h6-13H,2-5,14-17H2,1H3,(H,23,25).
What are the key properties of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide?
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide has a molecular weight of 336.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 16889356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).