1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine

C24H31N3 — CID 59666150

IUPAC1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine
SMILESC=C([C@H]1CNC[C@H]1c1ccccc1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C24H31N3/c1-18-9-10-19(2)24(15-18)27-13-11-26(12-14-27)20(3)22-16-25-17-23(22)21-7-5-4-6-8-21/h4-10,15,22-23,25H,3,11-14,16-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyNKDRIEKGWAXAQZ-PKTZIBPZSA-N
MW361.53 g/mol
LogP3.94
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine

1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine (PubChem CID 59666150) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine
PubChem CID59666150
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine
SMILESC=C([C@H]1CNC[C@H]1c1ccccc1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C24H31N3/c1-18-9-10-19(2)24(15-18)27-13-11-26(12-14-27)20(3)22-16-25-17-23(22)21-7-5-4-6-8-21/h4-10,15,22-23,25H,3,11-14,16-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyNKDRIEKGWAXAQZ-PKTZIBPZSA-N
XLogP3.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine (CID 59666150) is 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine is C=C([C@H]1CNC[C@H]1c1ccccc1)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine?
The InChIKey is NKDRIEKGWAXAQZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H31N3/c1-18-9-10-19(2)24(15-18)27-13-11-26(12-14-27)20(3)22-16-25-17-23(22)21-7-5-4-6-8-21/h4-10,15,22-23,25H,3,11-14,16-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine?
1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine has a molecular weight of 361.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine is sourced from PubChem (CID 59666150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).