tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H39IN4O3 — CID 111396820

IUPACtert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOC1CCCCC1.I
InChIInChI=1S/C19H38N4O3.HI/c1-19(2,3)26-18(24)23-13-8-12-21-17(20-4)22-14-9-15-25-16-10-6-5-7-11-16;/h16H,5-15H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeyHETRQHVJVYHZJD-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.42
Rot. Bonds9

About tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111396820) has the molecular formula C19H39IN4O3 and a molecular weight of 498.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111396820
Molecular FormulaC19H39IN4O3
Molecular Weight498.45 g/mol
Exact Mass498.21
IUPAC Nametert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOC1CCCCC1.I
InChIInChI=1S/C19H38N4O3.HI/c1-19(2,3)26-18(24)23-13-8-12-21-17(20-4)22-14-9-15-25-16-10-6-5-7-11-16;/h16H,5-15H2,1-4H3,(H,23,24)(H2,20,21,22);1H
InChIKeyHETRQHVJVYHZJD-UHFFFAOYSA-N
XLogP3.42
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111398312
1-(3-cyclopentyloxypropyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607727
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide
CID 111397998
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
1-(4-cycloheptyloxybutyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768729
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111396820) is tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOC1CCCCC1.I.
What is the InChIKey of tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is HETRQHVJVYHZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3.HI/c1-19(2,3)26-18(24)23-13-8-12-21-17(20-4)22-14-9-15-25-16-10-6-5-7-11-16;/h16H,5-15H2,1-4H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111396820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).