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

C30H35N3O3 — CID 67748811

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

benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate (PubChem CID 67748811) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate
• PubChem CID: 67748811
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate
• SMILES: C=CCN1C[C@H](C)N([C@H](c2cccc(NC(=O)OCc3ccccc3)c2)c2ccccc2O)C[C@H]1C
• InChI: InChI=1S/C30H35N3O3/c1-4-17-32-19-23(3)33(20-22(32)2)29(27-15-8-9-16-28(27)34)25-13-10-14-26(18-25)31-30(35)36-21-24-11-6-5-7-12-24/h4-16,18,22-23,29,34H,1,17,19-21H2,2-3H3,(H,31,35)/t22-,23+,29-/m1/s1
• InChIKey: GTVJGPBAGODXFJ-RLPNJSHFSA-N
• XLogP: 5.81
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate (CID 67748811) is benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate is C=CCN1C[C@H](C)N([C@H](c2cccc(NC(=O)OCc3ccccc3)c2)c2ccccc2O)C[C@H]1C.

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

The InChIKey is GTVJGPBAGODXFJ-RLPNJSHFSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-17-32-19-23(3)33(20-22(32)2)29(27-15-8-9-16-28(27)34)25-13-10-14-26(18-25)31-30(35)36-21-24-11-6-5-7-12-24/h4-16,18,22-23,29,34H,1,17,19-21H2,2-3H3,(H,31,35)/t22-,23+,29-/m1/s1.

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

benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate has a molecular weight of 485.63 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-hydroxyphenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 67748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).