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

C32H41N3O2 — CID 10720177

IUPAC4-[(S)-[(2R,5S)-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-/m0/s1
InChIKeyZUIAYJWBCLHMLH-NTWBYJAHSA-N
MW499.70 g/mol
LogP5.86
Rot. Bonds9

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

4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10720177) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10720177
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name4-[(S)-[(2R,5S)-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-/m0/s1
InChIKeyZUIAYJWBCLHMLH-NTWBYJAHSA-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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Related Compounds

4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69100168
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate
CID 58619567
1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 59945672
N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide
CID 58815954
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278823

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (CID 10720177) is 4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(S)-[(2R,5S)-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-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is ZUIAYJWBCLHMLH-NTWBYJAHSA-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-/m0/s1.
What are the key properties of 4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(S)-[(2R,5S)-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-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10720177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).