2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine

C18H27ClN2 — CID 64861094

IUPAC2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine
SMILESCC(C)(C)C1CNC(C2CC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C18H27ClN2/c1-18(2,3)17-10-20-16(14-7-8-14)12-21(17)11-13-5-4-6-15(19)9-13/h4-6,9,14,16-17,20H,7-8,10-12H2,1-3H3
InChIKeyXXFRGLLKAOXMNS-UHFFFAOYSA-N
MW306.88 g/mol
LogP3.94
Rot. Bonds3

About 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine

2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine (PubChem CID 64861094) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine.

Molecular Properties

Compound Name2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine
PubChem CID64861094
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine
SMILESCC(C)(C)C1CNC(C2CC2)CN1Cc1cccc(Cl)c1
InChIInChI=1S/C18H27ClN2/c1-18(2,3)17-10-20-16(14-7-8-14)12-21(17)11-13-5-4-6-15(19)9-13/h4-6,9,14,16-17,20H,7-8,10-12H2,1-3H3
InChIKeyXXFRGLLKAOXMNS-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine?
The IUPAC name of 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine (CID 64861094) is 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine.
What is the SMILES notation for 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine?
The canonical SMILES for 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine is CC(C)(C)C1CNC(C2CC2)CN1Cc1cccc(Cl)c1.
What is the InChIKey of 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine?
The InChIKey is XXFRGLLKAOXMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-18(2,3)17-10-20-16(14-7-8-14)12-21(17)11-13-5-4-6-15(19)9-13/h4-6,9,14,16-17,20H,7-8,10-12H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine?
2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine has a molecular weight of 306.88 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(3-chlorophenyl)methyl]-5-cyclopropylpiperazine is sourced from PubChem (CID 64861094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).