(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine

C26H35NO3 — CID 11845196

About (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine

(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine (PubChem CID 11845196) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine.

Molecular Properties

• Compound Name: (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine
• PubChem CID: 11845196
• Molecular Formula: C26H35NO3
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.26
• IUPAC Name: (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine
• SMILES: C=C[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
• InChI: InChI=1S/C26H35NO3/c1-6-19(2)24(27-20(3)22-15-11-8-12-16-22)25(23-18-29-26(4,5)30-23)28-17-21-13-9-7-10-14-21/h6-16,19-20,23-25,27H,1,17-18H2,2-5H3/t19-,20+,23-,24+,25+/m0/s1
• InChIKey: RCEDIXBRCNOUIA-KAHHJCNOSA-N
• XLogP: 5.26
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	5.26
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 (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine?

The IUPAC name of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine (CID 11845196) is (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine.

What is the SMILES notation for (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine?

The canonical SMILES for (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine is C=C[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1.

What is the InChIKey of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine?

The InChIKey is RCEDIXBRCNOUIA-KAHHJCNOSA-N. The full InChI is InChI=1S/C26H35NO3/c1-6-19(2)24(27-20(3)22-15-11-8-12-16-22)25(23-18-29-26(4,5)30-23)28-17-21-13-9-7-10-14-21/h6-16,19-20,23-25,27H,1,17-18H2,2-5H3/t19-,20+,23-,24+,25+/m0/s1.

What are the key properties of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine?

(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine has a molecular weight of 409.57 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine is sourced from PubChem (CID 11845196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).