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

C27H37N3O2 — CID 10252438

IUPAC4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIInChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m0/s1
InChIKeyLBLDMHBSVIVJPM-UZINWLIJSA-N
MW435.61 g/mol
LogP4.54
Rot. Bonds8

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

4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10252438) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10252438
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIInChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m0/s1
InChIKeyLBLDMHBSVIVJPM-UZINWLIJSA-N
XLogP4.54
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.54
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 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (CID 10252438) is 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is C=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C.
What is the InChIKey of 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is LBLDMHBSVIVJPM-UZINWLIJSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m0/s1.
What are the key properties of 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 435.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10252438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).