1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one

C15H22N2O2 — CID 58748767

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C15H22N2O2/c1-3-15(18)17-10-4-9-16(11-12-17)13-5-7-14(19-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyMYVLGEWLJNOYCS-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.14
Rot. Bonds3

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 58748767) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID58748767
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C15H22N2O2/c1-3-15(18)17-10-4-9-16(11-12-17)13-5-7-14(19-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3
InChIKeyMYVLGEWLJNOYCS-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 56797756
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918533
N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
CID 55919317
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one (CID 58748767) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MYVLGEWLJNOYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-15(18)17-10-4-9-16(11-12-17)13-5-7-14(19-2)8-6-13/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 262.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 58748767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).