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

C15H13Cl2N3O2 — CID 126481518

IUPAC2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C15H13Cl2N3O2/c1-8(15-11(16)5-20-6-12(15)17)22-9-2-3-13(18)10(4-9)14(19)7-21/h2-8,19H,18H2,1H3/b19-14+
InChIKeyPAUWCPJKTIEGQK-XMHGGMMESA-N
MW338.19 g/mol
LogP3.68
Rot. Bonds5

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

2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde (PubChem CID 126481518) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde.

Molecular Properties

Compound Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
PubChem CID126481518
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C15H13Cl2N3O2/c1-8(15-11(16)5-20-6-12(15)17)22-9-2-3-13(18)10(4-9)14(19)7-21/h2-8,19H,18H2,1H3/b19-14+
InChIKeyPAUWCPJKTIEGQK-XMHGGMMESA-N
XLogP3.68
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(E)-3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]prop-2-enimidoyl]aniline
CID 156577956
2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 170708740
5-[(E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-3-iminoprop-1-enyl]pyridin-2-amine;methanamine;4-methyl-1,4-thiazinane 1-oxide
CID 156804542
1-[6-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridazin-3-yl]-3-methylazetidin-3-amine
CID 170708569
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
CID 156577892
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
2-[(E)-2-[[(3E,5E)-5-chloro-3-methylhepta-1,3,5-trien-4-yl]amino]-3-methylpent-2-enimidoyl]-4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 145231322
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[5-fluoro-6-[3-methyl-3-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 170708736
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
CID 166462148
2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 177139694

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
The IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde (CID 126481518) is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde.
What is the SMILES notation for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
The canonical SMILES for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde is [H]/N=C(\C=O)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
The InChIKey is PAUWCPJKTIEGQK-XMHGGMMESA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c1-8(15-11(16)5-20-6-12(15)17)22-9-2-3-13(18)10(4-9)14(19)7-21/h2-8,19H,18H2,1H3/b19-14+.
What are the key properties of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde?
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde has a molecular weight of 338.19 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde is sourced from PubChem (CID 126481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).