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

C32H37N3O2 — CID 11134810

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

N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide (PubChem CID 11134810) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide
• PubChem CID: 11134810
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C
• InChI: InChI=1S/C32H37N3O2/c1-4-18-33-21-24(3)34(22-23(33)2)31(26-11-9-15-30(36)20-26)25-10-8-12-27(19-25)32(37)35(29-16-17-29)28-13-6-5-7-14-28/h4-15,19-20,23-24,29,31,36H,1,16-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1
• InChIKey: QJIRJFCKPGNFTF-ULPIOCOXSA-N
• XLogP: 5.87
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.87
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-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide?

The IUPAC name of N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide (CID 11134810) is N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide.

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

The canonical SMILES for N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C.

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

The InChIKey is QJIRJFCKPGNFTF-ULPIOCOXSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-4-18-33-21-24(3)34(22-23(33)2)31(26-11-9-15-30(36)20-26)25-10-8-12-27(19-25)32(37)35(29-16-17-29)28-13-6-5-7-14-28/h4-15,19-20,23-24,29,31,36H,1,16-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1.

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

N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide has a molecular weight of 495.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide is sourced from PubChem (CID 11134810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).