tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate

C26H38ClN3O3 — CID 142177485

About tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate

tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate (PubChem CID 142177485) has the molecular formula C26H38ClN3O3 and a molecular weight of 476.06 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
• PubChem CID: 142177485
• Molecular Formula: C26H38ClN3O3
• Molecular Weight: 476.06 g/mol
• Exact Mass: 475.26
• IUPAC Name: tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
• SMILES: C=C(COC)c1cc(Cl)ccc1C(C/C(C)=C\C=C/N)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H38ClN3O3/c1-19(8-7-11-28)16-24(22-10-9-21(27)17-23(22)20(2)18-32-6)29-12-14-30(15-13-29)25(31)33-26(3,4)5/h7-11,17,24H,2,12-16,18,28H2,1,3-6H3/b11-7-,19-8-
• InChIKey: LYFKDDBDKMMTCN-JEKYGROVSA-N
• XLogP: 5.40
• TPSA: 68.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate (CID 142177485) is tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate is C=C(COC)c1cc(Cl)ccc1C(C/C(C)=C\C=C/N)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?

The InChIKey is LYFKDDBDKMMTCN-JEKYGROVSA-N. The full InChI is InChI=1S/C26H38ClN3O3/c1-19(8-7-11-28)16-24(22-10-9-21(27)17-23(22)20(2)18-32-6)29-12-14-30(15-13-29)25(31)33-26(3,4)5/h7-11,17,24H,2,12-16,18,28H2,1,3-6H3/b11-7-,19-8-.

What are the key properties of tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?

tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate has a molecular weight of 476.06 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate is sourced from PubChem (CID 142177485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).