N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide

C19H21Cl2IN4O — CID 111055808

IUPACN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H20Cl2N4O.HI/c20-16-7-5-14(11-17(16)21)18(26)23-8-9-24-19(22)25-15-6-4-12-2-1-3-13(12)10-15;/h4-7,10-11H,1-3,8-9H2,(H,23,26)(H3,22,24,25);1H
InChIKeyGHSUSLJRRLBGKQ-UHFFFAOYSA-N
MW519.21 g/mol
LogP4.26
Rot. Bonds5

About N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide (PubChem CID 111055808) has the molecular formula C19H21Cl2IN4O and a molecular weight of 519.21 g/mol. Its IUPAC name is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
PubChem CID111055808
Molecular FormulaC19H21Cl2IN4O
Molecular Weight519.21 g/mol
Exact Mass518.01
IUPAC NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H20Cl2N4O.HI/c20-16-7-5-14(11-17(16)21)18(26)23-8-9-24-19(22)25-15-6-4-12-2-1-3-13(12)10-15;/h4-7,10-11H,1-3,8-9H2,(H,23,26)(H3,22,24,25);1H
InChIKeyGHSUSLJRRLBGKQ-UHFFFAOYSA-N
XLogP4.26
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.21
LogP ≤ 54.26
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'}

Analyze N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide with MolForge

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Related Compounds

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
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-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111043064
3,4-dichloro-N-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]benzamide
CID 42467160
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
N-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055780
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055830
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042989
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide (CID 111055808) is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide is I.N/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
The InChIKey is GHSUSLJRRLBGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O.HI/c20-16-7-5-14(11-17(16)21)18(26)23-8-9-24-19(22)25-15-6-4-12-2-1-3-13(12)10-15;/h4-7,10-11H,1-3,8-9H2,(H,23,26)(H3,22,24,25);1H.
What are the key properties of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide?
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide has a molecular weight of 519.21 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide is sourced from PubChem (CID 111055808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).