2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

C27H30N2O3 — CID 55918533

IUPAC2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(N2CCCN(C(=O)COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N2O3/c1-31-25-15-13-24(14-16-25)28-17-8-18-29(20-19-28)26(30)21-32-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-16,27H,8,17-21H2,1H3
InChIKeySPWYDSOAKGNWBO-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.54
Rot. Bonds7

About 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55918533) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55918533
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(N2CCCN(C(=O)COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N2O3/c1-31-25-15-13-24(14-16-25)28-17-8-18-29(20-19-28)26(30)21-32-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-16,27H,8,17-21H2,1H3
InChIKeySPWYDSOAKGNWBO-UHFFFAOYSA-N
XLogP4.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-benzhydryloxy-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]ethanone
CID 86958960
2-(2-butan-2-ylphenoxy)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55918427
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55917665
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7405503

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (CID 55918533) is 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(N2CCCN(C(=O)COC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SPWYDSOAKGNWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-25-15-13-24(14-16-25)28-17-8-18-29(20-19-28)26(30)21-32-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-16,27H,8,17-21H2,1H3.
What are the key properties of 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 430.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55918533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).