tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide

C16H31IN6O2 — CID 111886454

IUPACtert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCn1ccnc1.I
InChIInChI=1S/C16H30N6O2.HI/c1-5-18-14(20-10-12-22-11-9-17-13-22)19-7-6-8-21-15(23)24-16(2,3)4;/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyYPJHKSSMSISTQT-UHFFFAOYSA-N
MW466.37 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111886454) has the molecular formula C16H31IN6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111886454
Molecular FormulaC16H31IN6O2
Molecular Weight466.37 g/mol
Exact Mass466.16
IUPAC Nametert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCn1ccnc1.I
InChIInChI=1S/C16H30N6O2.HI/c1-5-18-14(20-10-12-22-11-9-17-13-22)19-7-6-8-21-15(23)24-16(2,3)4;/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyYPJHKSSMSISTQT-UHFFFAOYSA-N
XLogP1.97
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
1-ethyl-2-hexyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111160602
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401338
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146272
N-[2-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111927137
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
2-[2-(4-tert-butylphenyl)ethyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111892068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111886454) is tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCn1ccnc1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is YPJHKSSMSISTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2.HI/c1-5-18-14(20-10-12-22-11-9-17-13-22)19-7-6-8-21-15(23)24-16(2,3)4;/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).