4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

C33H43N3O2 — CID 10529802

IUPAC4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3/t25-,26+,32-/m1/s1
InChIKeyMYPRPKLBINTPDI-SZZWIKJPSA-N
MW513.73 g/mol
LogP5.90
Rot. Bonds10

About 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10529802) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10529802
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3/t25-,26+,32-/m1/s1
InChIKeyMYPRPKLBINTPDI-SZZWIKJPSA-N
XLogP5.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.90
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)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (CID 10529802) is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCc3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is MYPRPKLBINTPDI-SZZWIKJPSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3/t25-,26+,32-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 513.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10529802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).