(1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride

C16H18Cl3N5O2 — CID 53307395

IUPAC(1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride
SMILESCOc1ccc(/N=C(N)/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1Cl.Cl
InChIInChI=1S/C16H17Cl2N5O2.ClH/c1-24-13-5-3-9(7-11(13)17)21-15(19)23-16(20)22-10-4-6-14(25-2)12(18)8-10;/h3-8H,1-2H3,(H5,19,20,21,22,23);1H
InChIKeyKCHFAFQFECBBTG-UHFFFAOYSA-N
MW418.71 g/mol
LogP3.81
Rot. Bonds4

About (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride

(1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride (PubChem CID 53307395) has the molecular formula C16H18Cl3N5O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name(1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride
PubChem CID53307395
Molecular FormulaC16H18Cl3N5O2
Molecular Weight418.71 g/mol
Exact Mass417.05
IUPAC Name(1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride
SMILESCOc1ccc(/N=C(N)/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1Cl.Cl
InChIInChI=1S/C16H17Cl2N5O2.ClH/c1-24-13-5-3-9(7-11(13)17)21-15(19)23-16(20)22-10-4-6-14(25-2)12(18)8-10;/h3-8H,1-2H3,(H5,19,20,21,22,23);1H
InChIKeyKCHFAFQFECBBTG-UHFFFAOYSA-N
XLogP3.81
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
N-(3-chloro-4-methoxyphenyl)propan-2-imine
CID 11745602
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
1,2-bis(3-chloro-4-methylphenyl)guanidine
CID 45277877
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride?
The IUPAC name of (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride (CID 53307395) is (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride.
What is the SMILES notation for (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride?
The canonical SMILES for (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride is COc1ccc(/N=C(N)/N=C(\N)Nc2ccc(OC)c(Cl)c2)cc1Cl.Cl.
What is the InChIKey of (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride?
The InChIKey is KCHFAFQFECBBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2.ClH/c1-24-13-5-3-9(7-11(13)17)21-15(19)23-16(20)22-10-4-6-14(25-2)12(18)8-10;/h3-8H,1-2H3,(H5,19,20,21,22,23);1H.
What are the key properties of (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride?
(1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride has a molecular weight of 418.71 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-(3-chloro-4-methoxyanilino)methylidene]-2-(3-chloro-4-methoxyphenyl)guanidine;hydrochloride is sourced from PubChem (CID 53307395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).