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

C30H35N3O2 — CID 22866888

IUPAC3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide
SMILESC=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C
InChIInChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29+/m1/s1
InChIKeyFBSHJXXGQSOOEU-AFKLWXAFSA-N
MW469.63 g/mol
LogP5.34
Rot. Bonds7

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

3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide (PubChem CID 22866888) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide
PubChem CID22866888
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide
SMILESC=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C
InChIInChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29+/m1/s1
InChIKeyFBSHJXXGQSOOEU-AFKLWXAFSA-N
XLogP5.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.34
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-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide?
The IUPAC name of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide (CID 22866888) is 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide is C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C.
What is the InChIKey of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide?
The InChIKey is FBSHJXXGQSOOEU-AFKLWXAFSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-5-17-32-20-23(3)33(21-22(32)2)29(25-12-10-16-28(34)19-25)24-11-9-13-26(18-24)30(35)31(4)27-14-7-6-8-15-27/h5-16,18-19,22-23,29,34H,1,17,20-21H2,2-4H3/t22-,23+,29+/m1/s1.
What are the key properties of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide?
3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 22866888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).