(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone

C14H20ClN3O — CID 61073425

IUPAC(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-14(2,3)18-8-6-17(7-9-18)13(19)11-4-5-16-12(15)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyKUCMHWJWEAYSAA-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.29
Rot. Bonds1

About (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone

(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone (PubChem CID 61073425) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
PubChem CID61073425
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-14(2,3)18-8-6-17(7-9-18)13(19)11-4-5-16-12(15)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyKUCMHWJWEAYSAA-UHFFFAOYSA-N
XLogP2.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone (CID 61073425) is (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone is CC(C)(C)N1CCN(C(=O)c2ccnc(Cl)c2)CC1.
What is the InChIKey of (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone?
The InChIKey is KUCMHWJWEAYSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-14(2,3)18-8-6-17(7-9-18)13(19)11-4-5-16-12(15)10-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone?
(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone has a molecular weight of 281.79 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 61073425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).