tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate

C23H30N2O3 — CID 163442568

IUPACtert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate
SMILESC#C/C=C(\C=C/C)Oc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H30N2O3/c1-6-9-20(10-7-2)27-21-12-8-11-19(17-21)18-24-13-15-25(16-14-24)22(26)28-23(3,4)5/h1,7-12,17H,13-16,18H2,2-5H3/b10-7-,20-9+
InChIKeyAZTOYQXBPMVQSR-UPCWFAKJSA-N
MW382.50 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 163442568) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate
PubChem CID163442568
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nametert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate
SMILESC#C/C=C(\C=C/C)Oc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H30N2O3/c1-6-9-20(10-7-2)27-21-12-8-11-19(17-21)18-24-13-15-25(16-14-24)22(26)28-23(3,4)5/h1,7-12,17H,13-16,18H2,2-5H3/b10-7-,20-9+
InChIKeyAZTOYQXBPMVQSR-UPCWFAKJSA-N
XLogP4.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
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CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527
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CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate (CID 163442568) is tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate is C#C/C=C(\C=C/C)Oc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AZTOYQXBPMVQSR-UPCWFAKJSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-6-9-20(10-7-2)27-21-12-8-11-19(17-21)18-24-13-15-25(16-14-24)22(26)28-23(3,4)5/h1,7-12,17H,13-16,18H2,2-5H3/b10-7-,20-9+.
What are the key properties of tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]oxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 163442568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).