2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide

C21H19Cl2N5O2 — CID 156577898

IUPAC2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide
SMILES[H]/N=C(\C(=O)Nc1cccc(N)c1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C21H19Cl2N5O2/c1-11(19-16(22)9-27-10-17(19)23)30-14-5-6-18(25)15(8-14)20(26)21(29)28-13-4-2-3-12(24)7-13/h2-11,26H,24-25H2,1H3,(H,28,29)/b26-20-
InChIKeyJCKLAECUPADKDD-QOMWVZHYSA-N
MW444.32 g/mol
LogP4.70
Rot. Bonds6

About 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide

2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide (PubChem CID 156577898) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide
PubChem CID156577898
Molecular FormulaC21H19Cl2N5O2
Molecular Weight444.32 g/mol
Exact Mass443.09
IUPAC Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide
SMILES[H]/N=C(\C(=O)Nc1cccc(N)c1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C21H19Cl2N5O2/c1-11(19-16(22)9-27-10-17(19)23)30-14-5-6-18(25)15(8-14)20(26)21(29)28-13-4-2-3-12(24)7-13/h2-11,26H,24-25H2,1H3,(H,28,29)/b26-20-
InChIKeyJCKLAECUPADKDD-QOMWVZHYSA-N
XLogP4.70
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide?
The IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide (CID 156577898) is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide?
The canonical SMILES for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide is [H]/N=C(\C(=O)Nc1cccc(N)c1)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide?
The InChIKey is JCKLAECUPADKDD-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c1-11(19-16(22)9-27-10-17(19)23)30-14-5-6-18(25)15(8-14)20(26)21(29)28-13-4-2-3-12(24)7-13/h2-11,26H,24-25H2,1H3,(H,28,29)/b26-20-.
What are the key properties of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide?
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide has a molecular weight of 444.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-N-(3-aminophenyl)-2-iminoacetamide is sourced from PubChem (CID 156577898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).