(4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate

C20H24ClN3O2 — CID 46879825

IUPAC(4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClN3O2/c1-20(2,3)15-6-8-16(9-7-15)26-19(25)24-13-11-23(12-14-24)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3
InChIKeyOHHYMRXMQDCMJO-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.35
Rot. Bonds2

About (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate

(4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 46879825) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID46879825
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name(4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClN3O2/c1-20(2,3)15-6-8-16(9-7-15)26-19(25)24-13-11-23(12-14-24)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3
InChIKeyOHHYMRXMQDCMJO-UHFFFAOYSA-N
XLogP4.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate (CID 46879825) is (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is OHHYMRXMQDCMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-20(2,3)15-6-8-16(9-7-15)26-19(25)24-13-11-23(12-14-24)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
(4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 46879825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).