1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride

C16H16Cl3N5O2 — CID 158835764

IUPAC1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride
SMILESCl.NC(=N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15Cl2N5O2.ClH/c17-11-3-1-9(5-12(11)18)7-21-15(19)23-16(20)22-10-2-4-13-14(6-10)25-8-24-13;/h1-6H,7-8H2,(H5,19,20,21,22,23);1H
InChIKeyIXPPOCKCTMBXCJ-UHFFFAOYSA-N
MW416.70 g/mol
LogP3.39
Rot. Bonds3

About 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride

1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride (PubChem CID 158835764) has the molecular formula C16H16Cl3N5O2 and a molecular weight of 416.70 g/mol. Its IUPAC name is 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride
PubChem CID158835764
Molecular FormulaC16H16Cl3N5O2
Molecular Weight416.70 g/mol
Exact Mass415.04
IUPAC Name1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride
SMILESCl.NC(=N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15Cl2N5O2.ClH/c17-11-3-1-9(5-12(11)18)7-21-15(19)23-16(20)22-10-2-4-13-14(6-10)25-8-24-13;/h1-6H,7-8H2,(H5,19,20,21,22,23);1H
InChIKeyIXPPOCKCTMBXCJ-UHFFFAOYSA-N
XLogP3.39
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.70
LogP ≤ 53.39
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

(1E)-1-[amino-(4-bromoanilino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine
CID 15233170
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726
N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
N'-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720621
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(1,3-benzodioxol-5-yl)-2-methylguanidine
CID 62379596
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111024864

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride?
The IUPAC name of 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride (CID 158835764) is 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride.
What is the SMILES notation for 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride?
The canonical SMILES for 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride is Cl.NC(=N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride?
The InChIKey is IXPPOCKCTMBXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O2.ClH/c17-11-3-1-9(5-12(11)18)7-21-15(19)23-16(20)22-10-2-4-13-14(6-10)25-8-24-13;/h1-6H,7-8H2,(H5,19,20,21,22,23);1H.
What are the key properties of 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride?
1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride has a molecular weight of 416.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 158835764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).