1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine

C31H41N3 — CID 59037199

IUPAC1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
SMILESCc1cc(CCCN2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc(C)c1C
InChIInChI=1S/C31H41N3/c1-22-16-28(17-23(2)26(22)5)8-7-11-33-12-14-34(15-13-33)21-29-9-10-32-31(20-29)30-18-24(3)27(6)25(4)19-30/h9-10,16-20H,7-8,11-15,21H2,1-6H3
InChIKeyPCYCJFKPKXFTEN-UHFFFAOYSA-N
MW455.69 g/mol
LogP6.35
Rot. Bonds7

About 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine

1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 59037199) has the molecular formula C31H41N3 and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID59037199
Molecular FormulaC31H41N3
Molecular Weight455.69 g/mol
Exact Mass455.33
IUPAC Name1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
SMILESCc1cc(CCCN2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc(C)c1C
InChIInChI=1S/C31H41N3/c1-22-16-28(17-23(2)26(22)5)8-7-11-33-12-14-34(15-13-33)21-29-9-10-32-31(20-29)30-18-24(3)27(6)25(4)19-30/h9-10,16-20H,7-8,11-15,21H2,1-6H3
InChIKeyPCYCJFKPKXFTEN-UHFFFAOYSA-N
XLogP6.35
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine with MolForge

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Launch Full Analysis

Related Compounds

1-(pyridin-4-ylmethyl)-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037195
1-[[2-(3-methylphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 59037180
1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane
CID 59037165
(Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 90742566
2-phenyl-1-[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 158580704
(Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
CID 90875817
(Z)-but-2-enedioic acid;1-[(4-tert-butylphenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
CID 91054671
N-(4-butylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352436
N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 162040484
8-[[2-(4-chloro-3,5-dimethylphenyl)-4-pyridinyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 21352355
N-(3,5-dimethylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352412
N-(3-methylphenyl)-N-[[4-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 162051714

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine (CID 59037199) is 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine is Cc1cc(CCCN2CCN(Cc3ccnc(-c4cc(C)c(C)c(C)c4)c3)CC2)cc(C)c1C.
What is the InChIKey of 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is PCYCJFKPKXFTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3/c1-22-16-28(17-23(2)26(22)5)8-7-11-33-12-14-34(15-13-33)21-29-9-10-32-31(20-29)30-18-24(3)27(6)25(4)19-30/h9-10,16-20H,7-8,11-15,21H2,1-6H3.
What are the key properties of 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?
1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 455.69 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trimethylphenyl)propyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 59037199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).