(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone

C26H29N2O2+ — CID 9041223

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H28N2O2/c1-30-20-21-9-8-14-24(19-21)26(29)28-17-15-27(16-18-28)25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,25H,15-18,20H2,1H3/p+1
InChIKeyUYYHTWCCZQPFJY-UHFFFAOYSA-O
MW401.53 g/mol
LogP2.96
Rot. Bonds6

About (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone (PubChem CID 9041223) has the molecular formula C26H29N2O2+ and a molecular weight of 401.53 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
PubChem CID9041223
Molecular FormulaC26H29N2O2+
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H28N2O2/c1-30-20-21-9-8-14-24(19-21)26(29)28-17-15-27(16-18-28)25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,25H,15-18,20H2,1H3/p+1
InChIKeyUYYHTWCCZQPFJY-UHFFFAOYSA-O
XLogP2.96
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
N-[3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]acetamide
CID 9337376
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 78850073
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9368920
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
[3-(methoxymethyl)phenyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 125171560
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
[(3R)-3-aminopyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119413252

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone (CID 9041223) is (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone is COCc1cccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone?
The InChIKey is UYYHTWCCZQPFJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O2/c1-30-20-21-9-8-14-24(19-21)26(29)28-17-15-27(16-18-28)25(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,25H,15-18,20H2,1H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone has a molecular weight of 401.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 9041223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).