[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone

C36H38N4O2 — CID 4035755

IUPAC[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H38N4O2/c41-35(39-23-19-37(20-24-39)27-29-11-3-1-4-12-29)33-17-9-7-15-31(33)32-16-8-10-18-34(32)36(42)40-25-21-38(22-26-40)28-30-13-5-2-6-14-30/h1-18H,19-28H2
InChIKeyBUHLRQTUAPSAHQ-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.27
Rot. Bonds7

About [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone

[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 4035755) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
PubChem CID4035755
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H38N4O2/c41-35(39-23-19-37(20-24-39)27-29-11-3-1-4-12-29)33-17-9-7-15-31(33)32-16-8-10-18-34(32)36(42)40-25-21-38(22-26-40)28-30-13-5-2-6-14-30/h1-18H,19-28H2
InChIKeyBUHLRQTUAPSAHQ-UHFFFAOYSA-N
XLogP5.27
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
CID 9173471
8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one
CID 22581111
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
(4-benzylpiperazin-1-yl)-(6-fluoro-4H-1,3-benzodioxin-8-yl)methanone
CID 139562777
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone (CID 4035755) is [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone is O=C(c1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is BUHLRQTUAPSAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c41-35(39-23-19-37(20-24-39)27-29-11-3-1-4-12-29)33-17-9-7-15-31(33)32-16-8-10-18-34(32)36(42)40-25-21-38(22-26-40)28-30-13-5-2-6-14-30/h1-18H,19-28H2.
What are the key properties of [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone?
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 558.73 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 4035755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).