(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

C13H18ClN3O — CID 63635890

IUPAC(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Cl)nc2)CC1(C)C
InChIInChI=1S/C13H18ClN3O/c1-13(2)9-17(7-6-16(13)3)12(18)10-4-5-11(14)15-8-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyZEONFHKMQONULV-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.90
Rot. Bonds1

About (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 63635890) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID63635890
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Cl)nc2)CC1(C)C
InChIInChI=1S/C13H18ClN3O/c1-13(2)9-17(7-6-16(13)3)12(18)10-4-5-11(14)15-8-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyZEONFHKMQONULV-UHFFFAOYSA-N
XLogP1.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.90
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

(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone
CID 131069080
1-(6-chloropyridine-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63134102
(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321
(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 114037418
(6-chloro-3-pyridinyl)-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methanone
CID 134062230
(6-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60712392
(3,5-dihydroxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107703961
(6-chloro-3-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052707
[(3S)-3-aminopyrrolidin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 129415328
(6-chloro-3-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611722
(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
CID 62776003
(6-chloro-3-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106950

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 63635890) is (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Cl)nc2)CC1(C)C.
What is the InChIKey of (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is ZEONFHKMQONULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-13(2)9-17(7-6-16(13)3)12(18)10-4-5-11(14)15-8-10/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 267.76 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).