1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one

C19H21IN2O — CID 69269178

IUPAC1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCNCC1I
InChIInChI=1S/C19H21IN2O/c20-18-14-21-11-12-22(18)19(23)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2
InChIKeyORFCNLAKPHTMPP-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.40
Rot. Bonds4

About 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one

1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one (PubChem CID 69269178) has the molecular formula C19H21IN2O and a molecular weight of 420.29 g/mol. Its IUPAC name is 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one
PubChem CID69269178
Molecular FormulaC19H21IN2O
Molecular Weight420.29 g/mol
Exact Mass420.07
IUPAC Name1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCNCC1I
InChIInChI=1S/C19H21IN2O/c20-18-14-21-11-12-22(18)19(23)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2
InChIKeyORFCNLAKPHTMPP-UHFFFAOYSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-methylpiperazin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 122151289
1-(3,3-diphenylpropanoyl)piperazine-2,3-dicarboxylic acid
CID 11773472
1-(3-hydroxy-2-methylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 123226657
1-(2-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 62673993
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-(2-methylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 62672588
(3R)-3-(2-methoxyphenyl)-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 124571039
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 55657332
4,4,4-trifluoro-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120736228
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120880922
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124570764

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one?
The IUPAC name of 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one (CID 69269178) is 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCNCC1I.
What is the InChIKey of 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one?
The InChIKey is ORFCNLAKPHTMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O/c20-18-14-21-11-12-22(18)19(23)13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2.
What are the key properties of 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one?
1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one has a molecular weight of 420.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodopiperazin-1-yl)-3,3-diphenylpropan-1-one is sourced from PubChem (CID 69269178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).