1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide

C13H18Cl2N4O — CID 116519823

IUPAC1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide
SMILESCCNC(=O)C1CNCCN1Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N4O/c1-2-17-13(20)11-7-16-3-4-19(11)8-9-6-18-12(15)5-10(9)14/h5-6,11,16H,2-4,7-8H2,1H3,(H,17,20)
InChIKeyUQNCUKOFDOZFQB-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.30
Rot. Bonds4

About 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide

1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide (PubChem CID 116519823) has the molecular formula C13H18Cl2N4O and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide
PubChem CID116519823
Molecular FormulaC13H18Cl2N4O
Molecular Weight317.22 g/mol
Exact Mass316.09
IUPAC Name1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide
SMILESCCNC(=O)C1CNCCN1Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N4O/c1-2-17-13(20)11-7-16-3-4-19(11)8-9-6-18-12(15)5-10(9)14/h5-6,11,16H,2-4,7-8H2,1H3,(H,17,20)
InChIKeyUQNCUKOFDOZFQB-UHFFFAOYSA-N
XLogP1.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
1-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-2-carboxamide
CID 83091430
1-(5-bromo-3-chloro-2-pyridinyl)-N-ethylpiperazine-2-carboxamide
CID 103582821
1-(4-chloro-1,3-thiazol-2-yl)-N-ethylpiperazine-2-carboxamide
CID 83157135
1-(4-chloro-3-fluorobenzoyl)-N-ethylpiperazine-2-carboxamide
CID 107990513
N-ethyl-1-(2-ethyl-2-hydroxybutyl)piperazine-2-carboxamide
CID 114496531
N-ethyl-1-(5-methoxypyrimidin-2-yl)piperazine-2-carboxamide
CID 114600957
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N-ethylpiperazine-2-carboxamide
CID 136978469
N-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxamide
CID 136978464
1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide
CID 104504388
4-[(4-amino-2-chlorophenyl)methyl]-N-ethylmorpholine-3-carboxamide
CID 83106435
4-(2,5-dichloropyridine-4-carbonyl)-N-ethylmorpholine-3-carboxamide
CID 114918798

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide?
The IUPAC name of 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide (CID 116519823) is 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide?
The canonical SMILES for 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide is CCNC(=O)C1CNCCN1Cc1cnc(Cl)cc1Cl.
What is the InChIKey of 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide?
The InChIKey is UQNCUKOFDOZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O/c1-2-17-13(20)11-7-16-3-4-19(11)8-9-6-18-12(15)5-10(9)14/h5-6,11,16H,2-4,7-8H2,1H3,(H,17,20).
What are the key properties of 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide?
1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide has a molecular weight of 317.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide is sourced from PubChem (CID 116519823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).