N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide

C21H26N2O — CID 60593055

IUPACN-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)c(C)c1
InChIInChI=1S/C21H26N2O/c1-16-7-12-20(17(2)15-16)21(24)22-18-8-10-19(11-9-18)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyGUVAQIXFPAPCDJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.94
Rot. Bonds3

About N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide

N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide (PubChem CID 60593055) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
PubChem CID60593055
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)c(C)c1
InChIInChI=1S/C21H26N2O/c1-16-7-12-20(17(2)15-16)21(24)22-18-8-10-19(11-9-18)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeyGUVAQIXFPAPCDJ-UHFFFAOYSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358
N-(2,4-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 21173697
2,4-dimethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401862
2,4-dimethyl-N-[4-[4-(oxolan-2-ylmethylamino)piperidin-1-yl]phenyl]benzamide
CID 118758657
4-piperidin-1-yl-N-(2,4,6-trimethylphenyl)benzamide
CID 21368177
N-[4-[4-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 26341946
N-(2,5-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282282
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-1H-pyrrole-3-carboxamide
CID 110766236
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)furan-3-carboxamide
CID 110862042
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
CID 6965027
N-(4-tert-butylphenyl)-2,4-dimethylbenzamide
CID 953234

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide (CID 60593055) is N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)c(C)c1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide?
The InChIKey is GUVAQIXFPAPCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-7-12-20(17(2)15-16)21(24)22-18-8-10-19(11-9-18)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide?
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide has a molecular weight of 322.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 60593055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).