(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C14H21ClN4O — CID 60715997

IUPAC(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C14H21ClN4O/c1-17(2)6-7-18-8-10-19(11-9-18)14(20)12-4-3-5-16-13(12)15/h3-5H,6-11H2,1-2H3
InChIKeyPHGGISYEXABSEN-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.05
Rot. Bonds4

About (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 60715997) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID60715997
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C14H21ClN4O/c1-17(2)6-7-18-8-10-19(11-9-18)14(20)12-4-3-5-16-13(12)15/h3-5H,6-11H2,1-2H3
InChIKeyPHGGISYEXABSEN-UHFFFAOYSA-N
XLogP1.05
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 115540648
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
4-(2-chloropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33006202
(6-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60712392
1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 60637351
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone
CID 2353198
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone;3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 145491945

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 60715997) is (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is CN(C)CCN1CCN(C(=O)c2cccnc2Cl)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is PHGGISYEXABSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-17(2)6-7-18-8-10-19(11-9-18)14(20)12-4-3-5-16-13(12)15/h3-5H,6-11H2,1-2H3.
What are the key properties of (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 296.80 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60715997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).