3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide

C21H25IN4O — CID 119119539

IUPAC3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(C(=O)NC2CC2)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N4O.HI/c22-21(25-19-8-7-15-4-2-5-16(15)12-19)23-13-14-3-1-6-17(11-14)20(26)24-18-9-10-18;/h1,3,6-8,11-12,18H,2,4-5,9-10,13H2,(H,24,26)(H3,22,23,25);1H
InChIKeyQDIQCTYUECLMAZ-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.61
Rot. Bonds5

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

3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide (PubChem CID 119119539) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide
PubChem CID119119539
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(C(=O)NC2CC2)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N4O.HI/c22-21(25-19-8-7-15-4-2-5-16(15)12-19)23-13-14-3-1-6-17(11-14)20(26)24-18-9-10-18;/h1,3,6-8,11-12,18H,2,4-5,9-10,13H2,(H,24,26)(H3,22,23,25);1H
InChIKeyQDIQCTYUECLMAZ-UHFFFAOYSA-N
XLogP3.61
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.61
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'}

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Related Compounds

3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803814
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066143
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide (CID 119119539) is 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide is I.N/C(=N\Cc1cccc(C(=O)NC2CC2)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide?
The InChIKey is QDIQCTYUECLMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c22-21(25-19-8-7-15-4-2-5-16(15)12-19)23-13-14-3-1-6-17(11-14)20(26)24-18-9-10-18;/h1,3,6-8,11-12,18H,2,4-5,9-10,13H2,(H,24,26)(H3,22,23,25);1H.
What are the key properties of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide?
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 3.61, 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]methyl]-N-cyclopropylbenzamide;hydroiodide is sourced from PubChem (CID 119119539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).