tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

C19H42IN5O2 — CID 111691913

IUPACtert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H41N5O2.HI/c1-15(2)24(16(3)4)13-10-11-21-17(20-8)22-12-14-23(9)18(25)26-19(5,6)7;/h15-16H,10-14H2,1-9H3,(H2,20,21,22);1H
InChIKeyABBWBCSOQGBWTA-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.15
Rot. Bonds9

About tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111691913) has the molecular formula C19H42IN5O2 and a molecular weight of 499.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
PubChem CID111691913
Molecular FormulaC19H42IN5O2
Molecular Weight499.48 g/mol
Exact Mass499.24
IUPAC Nametert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H41N5O2.HI/c1-15(2)24(16(3)4)13-10-11-21-17(20-8)22-12-14-23(9)18(25)26-19(5,6)7;/h15-16H,10-14H2,1-9H3,(H2,20,21,22);1H
InChIKeyABBWBCSOQGBWTA-UHFFFAOYSA-N
XLogP3.15
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111385196
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111906530
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
CID 110942088
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111320565
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691207
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111586858
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111691913) is tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is C/N=C(/NCCCN(C(C)C)C(C)C)NCCN(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The InChIKey is ABBWBCSOQGBWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O2.HI/c1-15(2)24(16(3)4)13-10-11-21-17(20-8)22-12-14-23(9)18(25)26-19(5,6)7;/h15-16H,10-14H2,1-9H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 499.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111691913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).