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

C14H13Cl2N3O2 — CID 135811285

IUPAC2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1
InChIInChI=1S/C14H13Cl2N3O2/c1-8(11-6-10(21-2)3-4-13(11)20)18-19-14-12(16)5-9(15)7-17-14/h3-7,20H,1-2H3,(H,17,19)/b18-8+
InChIKeyFINCYKPJRVQIOM-QGMBQPNBSA-N
MW326.18 g/mol
LogP3.94
Rot. Bonds4

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

2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol (PubChem CID 135811285) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol
PubChem CID135811285
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1
InChIInChI=1S/C14H13Cl2N3O2/c1-8(11-6-10(21-2)3-4-13(11)20)18-19-14-12(16)5-9(15)7-17-14/h3-7,20H,1-2H3,(H,17,19)/b18-8+
InChIKeyFINCYKPJRVQIOM-QGMBQPNBSA-N
XLogP3.94
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(Z)-1-pyridin-4-ylethylideneamino]pyridin-2-amine
CID 7987811
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
2-chloro-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 135824437
4-chloro-N-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 137156329
4-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-2-(diethylaminomethyl)phenol
CID 135571802
3,5-dichloro-N-[1-(furan-2-yl)ethylideneamino]pyridin-2-amine
CID 4833509
3,5-dichloro-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]pyridin-2-amine
CID 9150352
2-[(E)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol;hydrochloride
CID 135675803
3,5-dichloro-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]pyridin-2-amine
CID 9463611
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
3,5-dichloro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 29285859
4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol
CID 135749534

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol?
The IUPAC name of 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol (CID 135811285) is 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol?
The canonical SMILES for 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol is COc1ccc(O)c(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol?
The InChIKey is FINCYKPJRVQIOM-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-8(11-6-10(21-2)3-4-13(11)20)18-19-14-12(16)5-9(15)7-17-14/h3-7,20H,1-2H3,(H,17,19)/b18-8+.
What are the key properties of 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol?
2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol has a molecular weight of 326.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol is sourced from PubChem (CID 135811285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).