1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)

C24H35F6N3O4 — CID 154889136

IUPAC1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCN(CCN3CCCCCC3)C(C)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3.2C2HF3O2/c1-18-7-9-20(10-8-18)23-16-15-22(19(2)17-23)14-13-21-11-5-3-4-6-12-21;2*3-2(4,5)1(6)7/h7-10,19H,3-6,11-17H2,1-2H3;2*(H,6,7)
InChIKeyXHPVWFWOBXUXAM-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.65
Rot. Bonds4

About 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)

1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889136) has the molecular formula C24H35F6N3O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889136
Molecular FormulaC24H35F6N3O4
Molecular Weight543.55 g/mol
Exact Mass543.25
IUPAC Name1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CCN(CCN3CCCCCC3)C(C)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3.2C2HF3O2/c1-18-7-9-20(10-8-18)23-16-15-22(19(2)17-23)14-13-21-11-5-3-4-6-12-21;2*3-2(4,5)1(6)7/h7-10,19H,3-6,11-17H2,1-2H3;2*(H,6,7)
InChIKeyXHPVWFWOBXUXAM-UHFFFAOYSA-N
XLogP4.65
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155855726
1-(2-cyclohexylethyl)-2-methyl-4-phenylpiperazine
CID 167218455
1-(2-fluoroethyl)-2-methyl-4-phenylpiperazine
CID 150779486
(2S)-2-methyl-4-(4-methylphenyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperazine
CID 124755196
[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 160698243
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 45172808
N-methyl-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-1,1-dioxothiolan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 154888740
3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 154884636
methyl 4-[(3R)-3-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]benzoate
CID 94819887
5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-2-propylpyrimidine
CID 56895421
4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid
CID 167868713
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid) (CID 154889136) is 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCN(CCN3CCCCCC3)C(C)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XHPVWFWOBXUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3.2C2HF3O2/c1-18-7-9-20(10-8-18)23-16-15-22(19(2)17-23)14-13-21-11-5-3-4-6-12-21;2*3-2(4,5)1(6)7/h7-10,19H,3-6,11-17H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid)?
1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl]azepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).