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

C18H28N4O — CID 119418032

IUPAC1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N1CCCNCC1
InChIInChI=1S/C18H28N4O/c23-18(22-10-4-8-19-9-12-22)7-11-20-13-15-21(16-14-20)17-5-2-1-3-6-17/h1-3,5-6,19H,4,7-16H2
InChIKeyWOLWQGDMNKDDSL-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.02
Rot. Bonds4

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

1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 119418032) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID119418032
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N1CCCNCC1
InChIInChI=1S/C18H28N4O/c23-18(22-10-4-8-19-9-12-22)7-11-20-13-15-21(16-14-20)17-5-2-1-3-6-17/h1-3,5-6,19H,4,7-16H2
InChIKeyWOLWQGDMNKDDSL-UHFFFAOYSA-N
XLogP1.02
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119417381
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
N-(3-oxo-3-piperazin-1-ylpropyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 46319302
3-(3-benzylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 120981580
3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982806
3-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982698
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one (CID 119418032) is 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(c2ccccc2)CC1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is WOLWQGDMNKDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c23-18(22-10-4-8-19-9-12-22)7-11-20-13-15-21(16-14-20)17-5-2-1-3-6-17/h1-3,5-6,19H,4,7-16H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one?
1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 316.45 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119418032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).