4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol

C18H22Cl2N4O — CID 135571802

IUPAC4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(/C(C)=N/Nc2ncc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C18H22Cl2N4O/c1-4-24(5-2)11-14-8-13(6-7-17(14)25)12(3)22-23-18-16(20)9-15(19)10-21-18/h6-10,25H,4-5,11H2,1-3H3,(H,21,23)/b22-12+
InChIKeyMHSTXNIJBZHASS-WSDLNYQXSA-N
MW381.31 g/mol
LogP4.77
Rot. Bonds7

About 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol

4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol (PubChem CID 135571802) has the molecular formula C18H22Cl2N4O and a molecular weight of 381.31 g/mol. Its IUPAC name is 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
PubChem CID135571802
Molecular FormulaC18H22Cl2N4O
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(/C(C)=N/Nc2ncc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C18H22Cl2N4O/c1-4-24(5-2)11-14-8-13(6-7-17(14)25)12(3)22-23-18-16(20)9-15(19)10-21-18/h6-10,25H,4-5,11H2,1-3H3,(H,21,23)/b22-12+
InChIKeyMHSTXNIJBZHASS-WSDLNYQXSA-N
XLogP4.77
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
The IUPAC name of 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol (CID 135571802) is 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol.
What is the SMILES notation for 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
The canonical SMILES for 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol is CCN(CC)Cc1cc(/C(C)=N/Nc2ncc(Cl)cc2Cl)ccc1O.
What is the InChIKey of 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
The InChIKey is MHSTXNIJBZHASS-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H22Cl2N4O/c1-4-24(5-2)11-14-8-13(6-7-17(14)25)12(3)22-23-18-16(20)9-15(19)10-21-18/h6-10,25H,4-5,11H2,1-3H3,(H,21,23)/b22-12+.
What are the key properties of 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol?
4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol has a molecular weight of 381.31 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol is sourced from PubChem (CID 135571802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).