2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide

C27H37N3O — CID 24941421

IUPAC2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@H](C)N(C(c2ccccc2)c2ccccc2C(=O)N(CC)CC)C[C@H]1C
InChIInChI=1S/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-14-10-9-11-15-23)24-16-12-13-17-25(24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26?/m1/s1
InChIKeyFGXCEDIWHXFPSZ-SGNGHUOJSA-N
MW419.61 g/mol
LogP4.84
Rot. Bonds8

About 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide

2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide (PubChem CID 24941421) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
PubChem CID24941421
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@H](C)N(C(c2ccccc2)c2ccccc2C(=O)N(CC)CC)C[C@H]1C
InChIInChI=1S/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-14-10-9-11-15-23)24-16-12-13-17-25(24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26?/m1/s1
InChIKeyFGXCEDIWHXFPSZ-SGNGHUOJSA-N
XLogP4.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide (CID 24941421) is 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide is C=CCN1C[C@H](C)N(C(c2ccccc2)c2ccccc2C(=O)N(CC)CC)C[C@H]1C.
What is the InChIKey of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide?
The InChIKey is FGXCEDIWHXFPSZ-SGNGHUOJSA-N. The full InChI is InChI=1S/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-14-10-9-11-15-23)24-16-12-13-17-25(24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26?/m1/s1.
What are the key properties of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide?
2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide has a molecular weight of 419.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 24941421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).