4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

C32H41N3O2 — CID 10815223

IUPAC4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C32H41N3O2/c1-6-33(7-2)32(36)28-18-16-27(17-19-28)31(29-14-11-15-30(20-29)37-5)35-22-24(3)34(21-25(35)4)23-26-12-9-8-10-13-26/h8-20,24-25,31H,6-7,21-23H2,1-5H3/t24-,25+,31-/m1/s1
InChIKeyZUIAYJWBCLHMLH-UALAUUDGSA-N
MW499.70 g/mol
LogP5.86
Rot. Bonds9

About 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10815223) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10815223
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C32H41N3O2/c1-6-33(7-2)32(36)28-18-16-27(17-19-28)31(29-14-11-15-30(20-29)37-5)35-22-24(3)34(21-25(35)4)23-26-12-9-8-10-13-26/h8-20,24-25,31H,6-7,21-23H2,1-5H3/t24-,25+,31-/m1/s1
InChIKeyZUIAYJWBCLHMLH-UALAUUDGSA-N
XLogP5.86
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (CID 10815223) is 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is ZUIAYJWBCLHMLH-UALAUUDGSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-6-33(7-2)32(36)28-18-16-27(17-19-28)31(29-14-11-15-30(20-29)37-5)35-22-24(3)34(21-25(35)4)23-26-12-9-8-10-13-26/h8-20,24-25,31H,6-7,21-23H2,1-5H3/t24-,25+,31-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 499.70 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10815223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).