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

C19H31IN4O2 — CID 111096908

IUPACtert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CC/N=C(\N)Nc1ccc2c(c1)CCC2)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-23(18(24)25-19(2,3)4)12-11-21-17(20)22-16-10-9-14-7-6-8-15(14)13-16;/h9-10,13H,5-8,11-12H2,1-4H3,(H3,20,21,22);1H
InChIKeyLOEOUGPTNVFYGD-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.78
Rot. Bonds5

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

tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 111096908) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID111096908
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Nametert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CC/N=C(\N)Nc1ccc2c(c1)CCC2)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-23(18(24)25-19(2,3)4)12-11-21-17(20)22-16-10-9-14-7-6-8-15(14)13-16;/h9-10,13H,5-8,11-12H2,1-4H3,(H3,20,21,22);1H
InChIKeyLOEOUGPTNVFYGD-UHFFFAOYSA-N
XLogP3.78
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
CID 111096152
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
CID 111096921
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111096431
tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377950
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066403
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 111096908) is tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN(CC/N=C(\N)Nc1ccc2c(c1)CCC2)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is LOEOUGPTNVFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-5-23(18(24)25-19(2,3)4)12-11-21-17(20)22-16-10-9-14-7-6-8-15(14)13-16;/h9-10,13H,5-8,11-12H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 111096908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).