N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride

C22H24Cl3N3 — CID 19353705

IUPACN'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc(CCNCc2cccc(Cl)c2)cc1)c1ccccc1
InChIInChI=1S/C22H22ClN3.2ClH/c23-20-8-4-5-18(15-20)16-25-14-13-17-9-11-21(12-10-17)26-22(24)19-6-2-1-3-7-19;;/h1-12,15,25H,13-14,16H2,(H2,24,26);2*1H
InChIKeyYKPPFVXYXVRHFN-UHFFFAOYSA-N
MW436.81 g/mol
LogP5.55
Rot. Bonds7

About N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride

N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride (PubChem CID 19353705) has the molecular formula C22H24Cl3N3 and a molecular weight of 436.81 g/mol. Its IUPAC name is N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride
PubChem CID19353705
Molecular FormulaC22H24Cl3N3
Molecular Weight436.81 g/mol
Exact Mass435.10
IUPAC NameN'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\c1ccc(CCNCc2cccc(Cl)c2)cc1)c1ccccc1
InChIInChI=1S/C22H22ClN3.2ClH/c23-20-8-4-5-18(15-20)16-25-14-13-17-9-11-21(12-10-17)26-22(24)19-6-2-1-3-7-19;;/h1-12,15,25H,13-14,16H2,(H2,24,26);2*1H
InChIKeyYKPPFVXYXVRHFN-UHFFFAOYSA-N
XLogP5.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.81
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride (CID 19353705) is N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\c1ccc(CCNCc2cccc(Cl)c2)cc1)c1ccccc1.
What is the InChIKey of N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is YKPPFVXYXVRHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3.2ClH/c23-20-8-4-5-18(15-20)16-25-14-13-17-9-11-21(12-10-17)26-22(24)19-6-2-1-3-7-19;;/h1-12,15,25H,13-14,16H2,(H2,24,26);2*1H.
What are the key properties of N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride?
N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 436.81 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 19353705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).