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

C27H37N3O2 — CID 10388274

IUPAC4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide
SMILESC=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3/t20-,21+,26-/m1/s1
InChIKeyGWFIDOKEVUDHAB-YZIHRLCOSA-N
MW435.61 g/mol
LogP4.46
Rot. Bonds8

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

4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide (PubChem CID 10388274) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide
PubChem CID10388274
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide
SMILESC=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3/t20-,21+,26-/m1/s1
InChIKeyGWFIDOKEVUDHAB-YZIHRLCOSA-N
XLogP4.46
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
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-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide (CID 10388274) is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide is C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
The InChIKey is GWFIDOKEVUDHAB-YZIHRLCOSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3/t20-,21+,26-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide has a molecular weight of 435.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 10388274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).