N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide

C15H18ClN5 — CID 143142729

IUPACN,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide
SMILESCc1c(Cl)ccnc1CCc1ccc(/C(=N/N)NN)cc1
InChIInChI=1S/C15H18ClN5/c1-10-13(16)8-9-19-14(10)7-4-11-2-5-12(6-3-11)15(20-17)21-18/h2-3,5-6,8-9H,4,7,17-18H2,1H3,(H,20,21)
InChIKeyQCYSZDUAUHTSBW-UHFFFAOYSA-N
MW303.80 g/mol
LogP1.91
Rot. Bonds4

About N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide

N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide (PubChem CID 143142729) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide
PubChem CID143142729
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC NameN,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide
SMILESCc1c(Cl)ccnc1CCc1ccc(/C(=N/N)NN)cc1
InChIInChI=1S/C15H18ClN5/c1-10-13(16)8-9-19-14(10)7-4-11-2-5-12(6-3-11)15(20-17)21-18/h2-3,5-6,8-9H,4,7,17-18H2,1H3,(H,20,21)
InChIKeyQCYSZDUAUHTSBW-UHFFFAOYSA-N
XLogP1.91
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide (CID 143142729) is N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide is Cc1c(Cl)ccnc1CCc1ccc(/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide?
The InChIKey is QCYSZDUAUHTSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5/c1-10-13(16)8-9-19-14(10)7-4-11-2-5-12(6-3-11)15(20-17)21-18/h2-3,5-6,8-9H,4,7,17-18H2,1H3,(H,20,21).
What are the key properties of N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide?
N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide has a molecular weight of 303.80 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[2-(4-chloro-3-methyl-2-pyridinyl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 143142729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).