bis(4-benzhydrylpiperazin-1-yl)methanone

C35H38N4O — CID 17170426

IUPACbis(4-benzhydrylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H38N4O/c40-35(38-25-21-36(22-26-38)33(29-13-5-1-6-14-29)30-15-7-2-8-16-30)39-27-23-37(24-28-39)34(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKeyKKRGFBYYVSTLAA-UHFFFAOYSA-N
MW530.72 g/mol
LogP5.92
Rot. Bonds6

About bis(4-benzhydrylpiperazin-1-yl)methanone

bis(4-benzhydrylpiperazin-1-yl)methanone (PubChem CID 17170426) has the molecular formula C35H38N4O and a molecular weight of 530.72 g/mol. Its IUPAC name is bis(4-benzhydrylpiperazin-1-yl)methanone.

Molecular Properties

Compound Namebis(4-benzhydrylpiperazin-1-yl)methanone
PubChem CID17170426
Molecular FormulaC35H38N4O
Molecular Weight530.72 g/mol
Exact Mass530.30
IUPAC Namebis(4-benzhydrylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H38N4O/c40-35(38-25-21-36(22-26-38)33(29-13-5-1-6-14-29)30-15-7-2-8-16-30)39-27-23-37(24-28-39)34(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKeyKKRGFBYYVSTLAA-UHFFFAOYSA-N
XLogP5.92
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108504777
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
(4-benzhydrylpiperazin-1-yl)-(benzotriazol-1-yl)methanone
CID 71453311
1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 4286754
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742

Frequently Asked Questions

What is the IUPAC name of bis(4-benzhydrylpiperazin-1-yl)methanone?
The IUPAC name of bis(4-benzhydrylpiperazin-1-yl)methanone (CID 17170426) is bis(4-benzhydrylpiperazin-1-yl)methanone.
What is the SMILES notation for bis(4-benzhydrylpiperazin-1-yl)methanone?
The canonical SMILES for bis(4-benzhydrylpiperazin-1-yl)methanone is O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of bis(4-benzhydrylpiperazin-1-yl)methanone?
The InChIKey is KKRGFBYYVSTLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O/c40-35(38-25-21-36(22-26-38)33(29-13-5-1-6-14-29)30-15-7-2-8-16-30)39-27-23-37(24-28-39)34(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2.
What are the key properties of bis(4-benzhydrylpiperazin-1-yl)methanone?
bis(4-benzhydrylpiperazin-1-yl)methanone has a molecular weight of 530.72 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-benzhydrylpiperazin-1-yl)methanone is sourced from PubChem (CID 17170426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).