[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone

C27H36N4O2 — CID 68699366

IUPAC[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
SMILESC=CCN1C[C@@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCNCC3)c2)C[C@H]1C
InChIInChI=1S/C27H36N4O2/c1-4-13-30-18-21(3)31(19-20(30)2)26(23-8-6-10-25(32)17-23)22-7-5-9-24(16-22)27(33)29-14-11-28-12-15-29/h4-10,16-17,20-21,26,28,32H,1,11-15,18-19H2,2-3H3/t20-,21-,26?/m1/s1
InChIKeyLHQSGUGOPPHXDU-UNNWOSPESA-N
MW448.61 g/mol
LogP3.11
Rot. Bonds6

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

[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 68699366) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
PubChem CID68699366
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
SMILESC=CCN1C[C@@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCNCC3)c2)C[C@H]1C
InChIInChI=1S/C27H36N4O2/c1-4-13-30-18-21(3)31(19-20(30)2)26(23-8-6-10-25(32)17-23)22-7-5-9-24(16-22)27(33)29-14-11-28-12-15-29/h4-10,16-17,20-21,26,28,32H,1,11-15,18-19H2,2-3H3/t20-,21-,26?/m1/s1
InChIKeyLHQSGUGOPPHXDU-UNNWOSPESA-N
XLogP3.11
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one
CID 58815870
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
CID 10237363
[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 58815873
methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 12004030
methyl 4-[[4-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 68701545
methyl 4-[[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 89085488
ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
CID 89085469
1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68700021
ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 89085486
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
CID 56982920
methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
CID 89085499
ethyl 4-[[1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-yl]amino]butanoate
CID 58815876

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone (CID 68699366) is [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone is C=CCN1C[C@@H](C)N(C(c2cccc(O)c2)c2cccc(C(=O)N3CCNCC3)c2)C[C@H]1C.
What is the InChIKey of [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is LHQSGUGOPPHXDU-UNNWOSPESA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-13-30-18-21(3)31(19-20(30)2)26(23-8-6-10-25(32)17-23)22-7-5-9-24(16-22)27(33)29-14-11-28-12-15-29/h4-10,16-17,20-21,26,28,32H,1,11-15,18-19H2,2-3H3/t20-,21-,26?/m1/s1.
What are the key properties of [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone?
[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 448.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 68699366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).