1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one

C28H40N2O2 — CID 132993174

IUPAC1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one
SMILESCCCCCCC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)OC
InChIInChI=1S/C28H40N2O2/c1-3-4-5-12-17-26(32-2)18-19-27(31)29-20-22-30(23-21-29)28(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,26,28H,3-5,12,17-23H2,1-2H3
InChIKeyDCVUIMHUZRVJGD-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.69
Rot. Bonds12

About 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one

1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one (PubChem CID 132993174) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one
PubChem CID132993174
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one
SMILESCCCCCCC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)OC
InChIInChI=1S/C28H40N2O2/c1-3-4-5-12-17-26(32-2)18-19-27(31)29-20-22-30(23-21-29)28(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,26,28H,3-5,12,17-23H2,1-2H3
InChIKeyDCVUIMHUZRVJGD-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
CID 4310878
4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide
CID 25246851
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 55475688
1-benzhydryl-4-octylpiperazine
CID 12006583
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CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one (CID 132993174) is 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one is CCCCCCC(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)OC.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one?
The InChIKey is DCVUIMHUZRVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-3-4-5-12-17-26(32-2)18-19-27(31)29-20-22-30(23-21-29)28(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,26,28H,3-5,12,17-23H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one has a molecular weight of 436.64 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one is sourced from PubChem (CID 132993174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).