3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide

C13H18ClN3 — CID 63088218

IUPAC3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)CC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3/c1-9-4-6-17(7-5-9)12-3-2-10(13(15)16)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H3,15,16)
InChIKeyOZKRLNPEKALXSP-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.86
Rot. Bonds2

About 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide

3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 63088218) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID63088218
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)CC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3/c1-9-4-6-17(7-5-9)12-3-2-10(13(15)16)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H3,15,16)
InChIKeyOZKRLNPEKALXSP-UHFFFAOYSA-N
XLogP2.86
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 63087893
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678801
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 63089228
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196
6-(4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 24689535
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309
5-fluoro-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 63667982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide (CID 63088218) is 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(C)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is OZKRLNPEKALXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9-4-6-17(7-5-9)12-3-2-10(13(15)16)8-11(12)14/h2-3,8-9H,4-7H2,1H3,(H3,15,16).
What are the key properties of 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide?
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 251.76 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 63088218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).