1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one

C21H26N2O — CID 2353176

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one
SMILESCN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O/c1-22-13-8-14-23(16-15-22)21(24)17-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3
InChIKeyUGTCRPVZMSLODY-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.37
Rot. Bonds4

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

1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one (PubChem CID 2353176) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one
PubChem CID2353176
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one
SMILESCN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O/c1-22-13-8-14-23(16-15-22)21(24)17-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3
InChIKeyUGTCRPVZMSLODY-UHFFFAOYSA-N
XLogP3.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one (CID 2353176) is 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one is CN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one?
The InChIKey is UGTCRPVZMSLODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-22-13-8-14-23(16-15-22)21(24)17-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one?
1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one has a molecular weight of 322.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-3,3-diphenylpropan-1-one is sourced from PubChem (CID 2353176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).