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

C25H35N3O2 — CID 10573581

IUPAC4-[(R)-[(2S,5R)-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)NC[C@@H]2C)cc1
InChIInChI=1S/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/t18-,19+,24-/m1/s1
InChIKeyORJHTPASYZWOQJ-YDIMBITNSA-N
MW409.57 g/mol
LogP3.95
Rot. Bonds7

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

4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10573581) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10573581
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name4-[(R)-[(2S,5R)-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)NC[C@@H]2C)cc1
InChIInChI=1S/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/t18-,19+,24-/m1/s1
InChIKeyORJHTPASYZWOQJ-YDIMBITNSA-N
XLogP3.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (CID 10573581) is 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-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)NC[C@@H]2C)cc1.
What is the InChIKey of 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is ORJHTPASYZWOQJ-YDIMBITNSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-6-27(7-2)25(29)21-13-11-20(12-14-21)24(22-9-8-10-23(15-22)30-5)28-17-18(3)26-16-19(28)4/h8-15,18-19,24,26H,6-7,16-17H2,1-5H3/t18-,19+,24-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 409.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10573581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).