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

C14H20N2O — CID 110873765

IUPAC1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C14H20N2O/c1-2-14(17)16-10-6-9-15(11-12-16)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyKRRYYJHVOFWLSC-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.14
Rot. Bonds2

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

1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 110873765) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID110873765
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C14H20N2O/c1-2-14(17)16-10-6-9-15(11-12-16)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyKRRYYJHVOFWLSC-UHFFFAOYSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
CID 91674743
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one (CID 110873765) is 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one is CCC(=O)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is KRRYYJHVOFWLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-14(17)16-10-6-9-15(11-12-16)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3.
What are the key properties of 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one?
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 232.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 110873765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).