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

C17H27IN4O — CID 111095009

IUPACN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCC(C)(C)C(=O)NCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H26N4O.HI/c1-17(2,3)15(22)19-9-10-20-16(18)21-14-8-7-12-5-4-6-13(12)11-14;/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,22)(H3,18,20,21);1H
InChIKeyVNODOOZBARARDH-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.68
Rot. Bonds4

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

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111095009) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111095009
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCC(C)(C)C(=O)NCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H26N4O.HI/c1-17(2,3)15(22)19-9-10-20-16(18)21-14-8-7-12-5-4-6-13(12)11-14;/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,22)(H3,18,20,21);1H
InChIKeyVNODOOZBARARDH-UHFFFAOYSA-N
XLogP2.68
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.68
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-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055808
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
CID 111096152
N-[2-[[amino-(3,5-dimethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094961
2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
N-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404195
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111043064
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
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 N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111095009) is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CC(C)(C)C(=O)NCC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is VNODOOZBARARDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-17(2,3)15(22)19-9-10-20-16(18)21-14-8-7-12-5-4-6-13(12)11-14;/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,22)(H3,18,20,21);1H.
What are the key properties of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.68, 4 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]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111095009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).