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

C31H37N3O2 — CID 67729072

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

N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide (PubChem CID 67729072) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide
• PubChem CID: 67729072
• Molecular Formula: C31H37N3O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.29
• IUPAC Name: N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide
• SMILES: C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2ccccc2C(=O)N(C)Cc2ccccc2)CC1C
• InChI: InChI=1S/C31H37N3O2/c1-5-18-33-20-24(3)34(21-23(33)2)30(26-14-11-15-27(35)19-26)28-16-9-10-17-29(28)31(36)32(4)22-25-12-7-6-8-13-25/h5-17,19,23-24,30,35H,1,18,20-22H2,2-4H3/t23?,24-,30+/m0/s1
• InChIKey: HACIYWHHXDQIIO-LERNEWSCSA-N
• XLogP: 5.33
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?

The IUPAC name of N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide (CID 67729072) is N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide.

What is the SMILES notation for N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?

The canonical SMILES for N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide is C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2ccccc2C(=O)N(C)Cc2ccccc2)CC1C.

What is the InChIKey of N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?

The InChIKey is HACIYWHHXDQIIO-LERNEWSCSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-5-18-33-20-24(3)34(21-23(33)2)30(26-14-11-15-27(35)19-26)28-16-9-10-17-29(28)31(36)32(4)22-25-12-7-6-8-13-25/h5-17,19,23-24,30,35H,1,18,20-22H2,2-4H3/t23?,24-,30+/m0/s1.

What are the key properties of N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?

N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 483.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(R)-[(2S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 67729072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).