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

C31H37N3O2 — CID 11113643

IUPAC3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C
InChIInChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3/t23-,24+,30-/m1/s1
InChIKeyNISGUHIGOSUSTL-FSGGQHMVSA-N
MW483.66 g/mol
LogP5.73
Rot. Bonds8

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

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide (PubChem CID 11113643) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
PubChem CID11113643
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C
InChIInChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3/t23-,24+,30-/m1/s1
InChIKeyNISGUHIGOSUSTL-FSGGQHMVSA-N
XLogP5.73
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.73
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 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide (CID 11113643) is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C.
What is the InChIKey of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?
The InChIKey is NISGUHIGOSUSTL-FSGGQHMVSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-5-18-32-21-24(4)34(22-23(32)3)30(26-13-11-17-29(35)20-26)25-12-10-14-27(19-25)31(36)33(6-2)28-15-8-7-9-16-28/h5,7-17,19-20,23-24,30,35H,1,6,18,21-22H2,2-4H3/t23-,24+,30-/m1/s1.
What are the key properties of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide?
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide has a molecular weight of 483.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 11113643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).