(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone

C14H20ClN3O — CID 62776003

IUPAC(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H20ClN3O/c1-3-11(2)17-6-8-18(9-7-17)14(19)12-4-5-13(15)16-10-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCUGUQRVDIUMPBT-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.29
Rot. Bonds3

About (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone

(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone (PubChem CID 62776003) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
PubChem CID62776003
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C14H20ClN3O/c1-3-11(2)17-6-8-18(9-7-17)14(19)12-4-5-13(15)16-10-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCUGUQRVDIUMPBT-UHFFFAOYSA-N
XLogP2.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993762
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
(6-chloro-3-pyridinyl)-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methanone
CID 134062230
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 796451
(2-amino-4-pyridinyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62776991
(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321
(6-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60712392
(6-chloro-3-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052707
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
(4-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone?
The IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone (CID 62776003) is (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone.
What is the SMILES notation for (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone?
The canonical SMILES for (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone is CCC(C)N1CCN(C(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone?
The InChIKey is CUGUQRVDIUMPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-3-11(2)17-6-8-18(9-7-17)14(19)12-4-5-13(15)16-10-12/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone?
(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone has a molecular weight of 281.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 62776003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).