1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine

C14H19N3O — CID 169353830

IUPAC1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H19N3O/c1-12(2)16-7-9-17(10-8-16)14-5-3-13(4-6-14)15-11-18/h3-6,12H,7-10H2,1-2H3
InChIKeyALZUGYSRPDSHTL-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.18
Rot. Bonds3

About 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine

1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine (PubChem CID 169353830) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
PubChem CID169353830
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H19N3O/c1-12(2)16-7-9-17(10-8-16)14-5-3-13(4-6-14)15-11-18/h3-6,12H,7-10H2,1-2H3
InChIKeyALZUGYSRPDSHTL-UHFFFAOYSA-N
XLogP2.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine?
The IUPAC name of 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine (CID 169353830) is 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc(N=C=O)cc2)CC1.
What is the InChIKey of 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine?
The InChIKey is ALZUGYSRPDSHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-12(2)16-7-9-17(10-8-16)14-5-3-13(4-6-14)15-11-18/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine?
1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine has a molecular weight of 245.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine is sourced from PubChem (CID 169353830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).