1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone

C21H24N2O2 — CID 4751258

IUPAC1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
SMILESCOc1ccc(C(=O)CN(C2=NCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-25-19-13-11-17(12-14-19)20(24)16-23(18-8-4-2-5-9-18)21-10-6-3-7-15-22-21/h2,4-5,8-9,11-14H,3,6-7,10,15-16H2,1H3
InChIKeyPSWKGROBCXUFLJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone

1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone (PubChem CID 4751258) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
PubChem CID4751258
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
SMILESCOc1ccc(C(=O)CN(C2=NCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-25-19-13-11-17(12-14-19)20(24)16-23(18-8-4-2-5-9-18)21-10-6-3-7-15-22-21/h2,4-5,8-9,11-14H,3,6-7,10,15-16H2,1H3
InChIKeyPSWKGROBCXUFLJ-UHFFFAOYSA-N
XLogP4.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone (CID 4751258) is 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone is COc1ccc(C(=O)CN(C2=NCCCCC2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
The InChIKey is PSWKGROBCXUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-25-19-13-11-17(12-14-19)20(24)16-23(18-8-4-2-5-9-18)21-10-6-3-7-15-22-21/h2,4-5,8-9,11-14H,3,6-7,10,15-16H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone?
1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone has a molecular weight of 336.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone is sourced from PubChem (CID 4751258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).