4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide

C13H18ClN3 — CID 63094021

IUPAC4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCCC(C)C1
InChIInChI=1S/C13H18ClN3/c1-9-3-2-6-17(8-9)12-7-10(14)4-5-11(12)13(15)16/h4-5,7,9H,2-3,6,8H2,1H3,(H3,15,16)
InChIKeyBCDMJNYLFCMHGU-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.86
Rot. Bonds2

About 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide

4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 63094021) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID63094021
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCCC(C)C1
InChIInChI=1S/C13H18ClN3/c1-9-3-2-6-17(8-9)12-7-10(14)4-5-11(12)13(15)16/h4-5,7,9H,2-3,6,8H2,1H3,(H3,15,16)
InChIKeyBCDMJNYLFCMHGU-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

4-chloro-2-(4-ethyl-3-methylpiperazin-1-yl)benzenecarboximidamide
CID 63611102
4-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625770
4-chloro-2-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417643
2-(4-tert-butylpiperidin-1-yl)-4-chlorobenzenecarboximidamide
CID 63094202
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66394053
2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107279080
4-chloro-2-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 81097859
2-(4-tert-butylpiperazin-1-yl)-4-chlorobenzenecarboximidamide
CID 63092167
5-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678819
4-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarboximidamide
CID 102744111
4-chloro-2-(2-ethylazepan-1-yl)benzenecarboximidamide
CID 104690052
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide (CID 63094021) is 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CCCC(C)C1.
What is the InChIKey of 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is BCDMJNYLFCMHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9-3-2-6-17(8-9)12-7-10(14)4-5-11(12)13(15)16/h4-5,7,9H,2-3,6,8H2,1H3,(H3,15,16).
What are the key properties of 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide?
4-chloro-2-(3-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 4-chloro-2-(3-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 63094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).