2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide

C32H39N3O2 — CID 67729057

IUPAC2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2ccccc2C(=O)N(CCC)c2ccccc2)C[C@H]1C
InChIInChI=1S/C32H39N3O2/c1-5-19-33-22-25(4)35(23-24(33)3)31(26-13-12-16-28(36)21-26)29-17-10-11-18-30(29)32(37)34(20-6-2)27-14-8-7-9-15-27/h5,7-18,21,24-25,31,36H,1,6,19-20,22-23H2,2-4H3/t24-,25+,31+/m1/s1
InChIKeyRGTCTCFYXDLVCW-QOMXPILVSA-N
MW497.68 g/mol
LogP6.12
Rot. Bonds9

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

2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide (PubChem CID 67729057) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide.

Molecular Properties

Compound Name2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide
PubChem CID67729057
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2ccccc2C(=O)N(CCC)c2ccccc2)C[C@H]1C
InChIInChI=1S/C32H39N3O2/c1-5-19-33-22-25(4)35(23-24(33)3)31(26-13-12-16-28(36)21-26)29-17-10-11-18-30(29)32(37)34(20-6-2)27-14-8-7-9-15-27/h5,7-18,21,24-25,31,36H,1,6,19-20,22-23H2,2-4H3/t24-,25+,31+/m1/s1
InChIKeyRGTCTCFYXDLVCW-QOMXPILVSA-N
XLogP6.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 56.12
H-Bond Donors ≤ 51
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 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide?
The IUPAC name of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide (CID 67729057) is 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide.
What is the SMILES notation for 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide?
The canonical SMILES for 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2ccccc2C(=O)N(CCC)c2ccccc2)C[C@H]1C.
What is the InChIKey of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide?
The InChIKey is RGTCTCFYXDLVCW-QOMXPILVSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-5-19-33-22-25(4)35(23-24(33)3)31(26-13-12-16-28(36)21-26)29-17-10-11-18-30(29)32(37)34(20-6-2)27-14-8-7-9-15-27/h5,7-18,21,24-25,31,36H,1,6,19-20,22-23H2,2-4H3/t24-,25+,31+/m1/s1.
What are the key properties of 2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide?
2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide has a molecular weight of 497.68 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(3-hydroxyphenyl)methyl]-N-phenyl-N-propylbenzamide is sourced from PubChem (CID 67729057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).