[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C26H37N3O4 — CID 55650413

IUPAC[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCN(CC)Cc1ccc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIInChI=1S/C26H37N3O4/c1-6-27(7-2)18-20-8-10-21(11-9-20)26(30)29-16-14-28(15-17-29)19-22-12-13-23(31-3)25(33-5)24(22)32-4/h8-13H,6-7,14-19H2,1-5H3
InChIKeyPBHLQFGFWZZOIA-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.51
Rot. Bonds10

About [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 55650413) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID55650413
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCCN(CC)Cc1ccc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIInChI=1S/C26H37N3O4/c1-6-27(7-2)18-20-8-10-21(11-9-20)26(30)29-16-14-28(15-17-29)19-22-12-13-23(31-3)25(33-5)24(22)32-4/h8-13H,6-7,14-19H2,1-5H3
InChIKeyPBHLQFGFWZZOIA-UHFFFAOYSA-N
XLogP3.51
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55740839
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
[3-(tetrazol-1-yl)thiophen-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55685894
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116

Frequently Asked Questions

What is the IUPAC name of [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 55650413) is [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is CCN(CC)Cc1ccc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1.
What is the InChIKey of [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is PBHLQFGFWZZOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-6-27(7-2)18-20-8-10-21(11-9-20)26(30)29-16-14-28(15-17-29)19-22-12-13-23(31-3)25(33-5)24(22)32-4/h8-13H,6-7,14-19H2,1-5H3.
What are the key properties of [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 455.60 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55650413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).