4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide

C17H17Cl3N4O2 — CID 110527745

IUPAC4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide
SMILESCC(C)COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C17H17Cl3N4O2/c1-9(2)8-26-11-5-3-10(4-6-11)7-22-24-17(25)15-12(18)14(21)13(19)16(20)23-15/h3-7,9H,8H2,1-2H3,(H2,21,23)(H,24,25)/b22-7+
InChIKeyNFRGBRGFSDUZPB-QPJQQBGISA-N
MW415.71 g/mol
LogP4.42
Rot. Bonds6

About 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide (PubChem CID 110527745) has the molecular formula C17H17Cl3N4O2 and a molecular weight of 415.71 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide
PubChem CID110527745
Molecular FormulaC17H17Cl3N4O2
Molecular Weight415.71 g/mol
Exact Mass414.04
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide
SMILESCC(C)COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1
InChIInChI=1S/C17H17Cl3N4O2/c1-9(2)8-26-11-5-3-10(4-6-11)7-22-24-17(25)15-12(18)14(21)13(19)16(20)23-15/h3-7,9H,8H2,1-2H3,(H2,21,23)(H,24,25)/b22-7+
InChIKeyNFRGBRGFSDUZPB-QPJQQBGISA-N
XLogP4.42
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-amino-3,5,6-trichloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6903577
4-amino-3,5,6-trichloro-N-[(4-ethylphenyl)methylideneamino]pyridine-2-carboxamide
CID 2091351
4-amino-3,5,6-trichloro-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 135719888
4-amino-3,5,6-trichloro-N-[(3,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 2487316
4-amino-3,5,6-trichloro-N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 136781547
2-(4-chlorophenoxy)-N-[(Z)-[4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 126191967
4-amino-3,5,6-trichloro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]pyridine-2-carboxamide
CID 9214671
3,5-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 5236851
4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide
CID 1417305
4-amino-3,5,6-trichloro-N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 9395129
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525561
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 6877055

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide (CID 110527745) is 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide is CC(C)COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide?
The InChIKey is NFRGBRGFSDUZPB-QPJQQBGISA-N. The full InChI is InChI=1S/C17H17Cl3N4O2/c1-9(2)8-26-11-5-3-10(4-6-11)7-22-24-17(25)15-12(18)14(21)13(19)16(20)23-15/h3-7,9H,8H2,1-2H3,(H2,21,23)(H,24,25)/b22-7+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 415.71 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 110527745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).