1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine

C30H43N3O — CID 142884634

IUPAC1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine
SMILESC=C(c1cccc(C)c1C)N1CCN(c2ccc(OCCCN3CCCC(C)(C)C3)cc2)CC1
InChIInChI=1S/C30H43N3O/c1-24-9-6-10-29(25(24)2)26(3)32-18-20-33(21-19-32)27-11-13-28(14-12-27)34-22-8-17-31-16-7-15-30(4,5)23-31/h6,9-14H,3,7-8,15-23H2,1-2,4-5H3
InChIKeyGPNDCPYZSJGKIF-UHFFFAOYSA-N
MW461.69 g/mol
LogP5.99
Rot. Bonds8

About 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine

1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine (PubChem CID 142884634) has the molecular formula C30H43N3O and a molecular weight of 461.69 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine
PubChem CID142884634
Molecular FormulaC30H43N3O
Molecular Weight461.69 g/mol
Exact Mass461.34
IUPAC Name1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine
SMILESC=C(c1cccc(C)c1C)N1CCN(c2ccc(OCCCN3CCCC(C)(C)C3)cc2)CC1
InChIInChI=1S/C30H43N3O/c1-24-9-6-10-29(25(24)2)26(3)32-18-20-33(21-19-32)27-11-13-28(14-12-27)34-22-8-17-31-16-7-15-30(4,5)23-31/h6,9-14H,3,7-8,15-23H2,1-2,4-5H3
InChIKeyGPNDCPYZSJGKIF-UHFFFAOYSA-N
XLogP5.99
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
CID 157153700
1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine
CID 142884778
2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 69128974
(2,5-difluorophenyl)-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]methanone
CID 59250125
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 63136652
4-(3-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-ol
CID 66783418
[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
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
[4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperidin-1-yl]-(4-propylnaphthalen-1-yl)methanone
CID 68533391

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine?
The IUPAC name of 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine (CID 142884634) is 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine.
What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine?
The canonical SMILES for 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine is C=C(c1cccc(C)c1C)N1CCN(c2ccc(OCCCN3CCCC(C)(C)C3)cc2)CC1.
What is the InChIKey of 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine?
The InChIKey is GPNDCPYZSJGKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O/c1-24-9-6-10-29(25(24)2)26(3)32-18-20-33(21-19-32)27-11-13-28(14-12-27)34-22-8-17-31-16-7-15-30(4,5)23-31/h6,9-14H,3,7-8,15-23H2,1-2,4-5H3.
What are the key properties of 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine?
1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine has a molecular weight of 461.69 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine is sourced from PubChem (CID 142884634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).