5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine

C18H27IN2 — CID 65491369

IUPAC5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine
SMILESCCC1(CC)CNC(C2CC2)CN1Cc1ccc(I)cc1
InChIInChI=1S/C18H27IN2/c1-3-18(4-2)13-20-17(15-7-8-15)12-21(18)11-14-5-9-16(19)10-6-14/h5-6,9-10,15,17,20H,3-4,7-8,11-13H2,1-2H3
InChIKeyKDNCSFOHVXBGNW-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.03
Rot. Bonds5

About 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine

5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine (PubChem CID 65491369) has the molecular formula C18H27IN2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine.

Molecular Properties

Compound Name5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine
PubChem CID65491369
Molecular FormulaC18H27IN2
Molecular Weight398.33 g/mol
Exact Mass398.12
IUPAC Name5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine
SMILESCCC1(CC)CNC(C2CC2)CN1Cc1ccc(I)cc1
InChIInChI=1S/C18H27IN2/c1-3-18(4-2)13-20-17(15-7-8-15)12-21(18)11-14-5-9-16(19)10-6-14/h5-6,9-10,15,17,20H,3-4,7-8,11-13H2,1-2H3
InChIKeyKDNCSFOHVXBGNW-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine?
The IUPAC name of 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine (CID 65491369) is 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine.
What is the SMILES notation for 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine?
The canonical SMILES for 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine is CCC1(CC)CNC(C2CC2)CN1Cc1ccc(I)cc1.
What is the InChIKey of 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine?
The InChIKey is KDNCSFOHVXBGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN2/c1-3-18(4-2)13-20-17(15-7-8-15)12-21(18)11-14-5-9-16(19)10-6-14/h5-6,9-10,15,17,20H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine?
5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine has a molecular weight of 398.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2,2-diethyl-1-[(4-iodophenyl)methyl]piperazine is sourced from PubChem (CID 65491369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).