1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one

C22H28N2O — CID 71460585

IUPAC1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one
SMILESCCN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O/c1-2-23-14-9-15-24(17-16-23)22(25)21(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3
InChIKeyKXSDMGBKEOZRMI-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one

1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one (PubChem CID 71460585) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one
PubChem CID71460585
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one
SMILESCCN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O/c1-2-23-14-9-15-24(17-16-23)22(25)21(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3
InChIKeyKXSDMGBKEOZRMI-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one?
The IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one (CID 71460585) is 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one.
What is the SMILES notation for 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one?
The canonical SMILES for 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one is CCN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one?
The InChIKey is KXSDMGBKEOZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-2-23-14-9-15-24(17-16-23)22(25)21(20-12-7-4-8-13-20)18-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3.
What are the key properties of 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one?
1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one has a molecular weight of 336.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,4-diazepan-1-yl)-2,3-diphenylpropan-1-one is sourced from PubChem (CID 71460585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).