4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide

C26H35N3O2 — CID 10788324

IUPAC4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide
SMILESC=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/t19-,20+,25-/m1/s1
InChIKeyPVVQIDJUCGYOLM-OHUGHZGNSA-N
MW421.59 g/mol
LogP4.07
Rot. Bonds7

About 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide

4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide (PubChem CID 10788324) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide
PubChem CID10788324
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide
SMILESC=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/t19-,20+,25-/m1/s1
InChIKeyPVVQIDJUCGYOLM-OHUGHZGNSA-N
XLogP4.07
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide (CID 10788324) is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide is C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide?
The InChIKey is PVVQIDJUCGYOLM-OHUGHZGNSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/t19-,20+,25-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide?
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 4.07, 7 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-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 10788324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).