2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

C27H39N5O2 — CID 22953085

IUPAC2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCN(C(=O)OC(CC(C)(C)C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H39N5O2/c1-26(2,3)16-24(27(4,5)6)34-25(33)31-14-12-30(13-15-31)19-23-17-29-20-32(23)18-21-8-10-22(28-7)11-9-21/h8-11,17,20,24H,12-16,18-19H2,1-6H3
InChIKeyCBTSDEBHANHUDY-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.59
Rot. Bonds6

About 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 22953085) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID22953085
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Name2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCN(C(=O)OC(CC(C)(C)C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H39N5O2/c1-26(2,3)16-24(27(4,5)6)34-25(33)31-14-12-30(13-15-31)19-23-17-29-20-32(23)18-21-8-10-22(28-7)11-9-21/h8-11,17,20,24H,12-16,18-19H2,1-6H3
InChIKeyCBTSDEBHANHUDY-UHFFFAOYSA-N
XLogP5.59
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 22953085) is 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(Cn2cncc2CN2CCN(C(=O)OC(CC(C)(C)C)C(C)(C)C)CC2)cc1.
What is the InChIKey of 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is CBTSDEBHANHUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2/c1-26(2,3)16-24(27(4,5)6)34-25(33)31-14-12-30(13-15-31)19-23-17-29-20-32(23)18-21-8-10-22(28-7)11-9-21/h8-11,17,20,24H,12-16,18-19H2,1-6H3.
What are the key properties of 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethylhexan-3-yl 4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 22953085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).