N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide

C13H19Cl2IN4O — CID 111055780

IUPACN-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
SMILESCC(C)N/C(N)=N/CCNC(=O)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C13H18Cl2N4O.HI/c1-8(2)19-13(16)18-6-5-17-12(20)9-3-4-10(14)11(15)7-9;/h3-4,7-8H,5-6H2,1-2H3,(H,17,20)(H3,16,18,19);1H
InChIKeyOSGLSKNXYUYJAL-UHFFFAOYSA-N
MW445.13 g/mol
LogP2.65
Rot. Bonds5

About N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide

N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide (PubChem CID 111055780) has the molecular formula C13H19Cl2IN4O and a molecular weight of 445.13 g/mol. Its IUPAC name is N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
PubChem CID111055780
Molecular FormulaC13H19Cl2IN4O
Molecular Weight445.13 g/mol
Exact Mass444.00
IUPAC NameN-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
SMILESCC(C)N/C(N)=N/CCNC(=O)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C13H18Cl2N4O.HI/c1-8(2)19-13(16)18-6-5-17-12(20)9-3-4-10(14)11(15)7-9;/h3-4,7-8H,5-6H2,1-2H3,(H,17,20)(H3,16,18,19);1H
InChIKeyOSGLSKNXYUYJAL-UHFFFAOYSA-N
XLogP2.65
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.13
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055784
N-[2-[[amino(anilino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 110925367
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055830
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055808
3,4-dichloro-N-[3-(propan-2-ylamino)propyl]benzamide
CID 142594884
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]pyrazine-2-carboxamide;hydroiodide
CID 119121124
N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110920595
3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
3-chloro-4-iodo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 103734931
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
3,4-dichloro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 27556673

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide (CID 111055780) is N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide is CC(C)N/C(N)=N/CCNC(=O)c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
The InChIKey is OSGLSKNXYUYJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O.HI/c1-8(2)19-13(16)18-6-5-17-12(20)9-3-4-10(14)11(15)7-9;/h3-4,7-8H,5-6H2,1-2H3,(H,17,20)(H3,16,18,19);1H.
What are the key properties of N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide has a molecular weight of 445.13 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide is sourced from PubChem (CID 111055780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).