tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide

C19H40IN5O2 — CID 111829769

IUPACtert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCCC(C)N(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H39N5O2.HI/c1-8-24-13-9-10-16(24)14-22-17(20-6)21-12-11-15(2)23(7)18(25)26-19(3,4)5;/h15-16H,8-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyFEPQKCGBUUJDFS-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide

tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide (PubChem CID 111829769) has the molecular formula C19H40IN5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
PubChem CID111829769
Molecular FormulaC19H40IN5O2
Molecular Weight497.47 g/mol
Exact Mass497.22
IUPAC Nametert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCCC(C)N(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H39N5O2.HI/c1-8-24-13-9-10-16(24)14-22-17(20-6)21-12-11-15(2)23(7)18(25)26-19(3,4)5;/h15-16H,8-14H2,1-7H3,(H2,20,21,22);1H
InChIKeyFEPQKCGBUUJDFS-UHFFFAOYSA-N
XLogP2.90
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111261502
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246687
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111261099
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500638
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111262119
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide (CID 111829769) is tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide is CCN1CCCC1CN/C(=N/C)NCCC(C)N(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
The InChIKey is FEPQKCGBUUJDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2.HI/c1-8-24-13-9-10-16(24)14-22-17(20-6)21-12-11-15(2)23(7)18(25)26-19(3,4)5;/h15-16H,8-14H2,1-7H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111829769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).