4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide

C12H17ClN4O — CID 58285194

IUPAC4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(Cc2ccnc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN4O/c1-14-12(18)17-6-4-16(5-7-17)9-10-2-3-15-11(13)8-10/h2-3,8H,4-7,9H2,1H3,(H,14,18)
InChIKeyPKTNNVLTDFNKAS-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.19
Rot. Bonds2

About 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide

4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide (PubChem CID 58285194) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
PubChem CID58285194
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(Cc2ccnc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN4O/c1-14-12(18)17-6-4-16(5-7-17)9-10-2-3-15-11(13)8-10/h2-3,8H,4-7,9H2,1H3,(H,14,18)
InChIKeyPKTNNVLTDFNKAS-UHFFFAOYSA-N
XLogP1.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58285187
2-chloro-4-[(4-propylpiperidin-1-yl)methyl]pyridine
CID 55075690
(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 79410495
2-chloro-4-[(4-ethoxypiperidin-1-yl)methyl]pyridine
CID 55069209
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
CID 62047060
1-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648053
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide (CID 58285194) is 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(Cc2ccnc(Cl)c2)CC1.
What is the InChIKey of 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is PKTNNVLTDFNKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-14-12(18)17-6-4-16(5-7-17)9-10-2-3-15-11(13)8-10/h2-3,8H,4-7,9H2,1H3,(H,14,18).
What are the key properties of 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide?
4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 268.75 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 58285194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).