1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one

C14H20N2O — CID 82242997

IUPAC1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C14H20N2O/c1-2-14(17)16-10-6-9-15-13(11-16)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3
InChIKeyWTIAJWNTQQAILX-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.96
Rot. Bonds2

About 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one

1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 82242997) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID82242997
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C14H20N2O/c1-2-14(17)16-10-6-9-15-13(11-16)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3
InChIKeyWTIAJWNTQQAILX-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one (CID 82242997) is 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one is CCC(=O)N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is WTIAJWNTQQAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-14(17)16-10-6-9-15-13(11-16)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3.
What are the key properties of 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one?
1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 232.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 82242997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).