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

C19H22BrIN4O — CID 111076898

IUPAC3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESI.N/C(=N\CCC(=O)Nc1ccc(Br)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H21BrN4O.HI/c20-15-5-8-16(9-6-15)23-18(25)10-11-22-19(21)24-17-7-4-13-2-1-3-14(13)12-17;/h4-9,12H,1-3,10-11H2,(H,23,25)(H3,21,22,24);1H
InChIKeyWORCXDOADCYMJF-UHFFFAOYSA-N
MW529.22 g/mol
LogP4.31
Rot. Bonds5

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

3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (PubChem CID 111076898) has the molecular formula C19H22BrIN4O and a molecular weight of 529.22 g/mol. Its IUPAC name is 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
PubChem CID111076898
Molecular FormulaC19H22BrIN4O
Molecular Weight529.22 g/mol
Exact Mass528.00
IUPAC Name3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESI.N/C(=N\CCC(=O)Nc1ccc(Br)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H21BrN4O.HI/c20-15-5-8-16(9-6-15)23-18(25)10-11-22-19(21)24-17-7-4-13-2-1-3-14(13)12-17;/h4-9,12H,1-3,10-11H2,(H,23,25)(H3,21,22,24);1H
InChIKeyWORCXDOADCYMJF-UHFFFAOYSA-N
XLogP4.31
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.22
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
CID 111094248
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066143
(3Z)-3-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxyiminopropanamide
CID 43156060
4-bromo-N-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]benzamide
CID 4805536
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795
2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide (CID 111076898) is 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is I.N/C(=N\CCC(=O)Nc1ccc(Br)cc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
The InChIKey is WORCXDOADCYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O.HI/c20-15-5-8-16(9-6-15)23-18(25)10-11-22-19(21)24-17-7-4-13-2-1-3-14(13)12-17;/h4-9,12H,1-3,10-11H2,(H,23,25)(H3,21,22,24);1H.
What are the key properties of 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide?
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide has a molecular weight of 529.22 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111076898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).