tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H33IN4O3 — CID 111881012

IUPACtert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O3.HI/c1-6-25-16-11-8-7-10-15(16)14-23-17(20-5)21-12-9-13-22-18(24)26-19(2,3)4;/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,22,24)(H2,20,21,23);1H
InChIKeyXXFXEQUMQUVBNF-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111881012) has the molecular formula C19H33IN4O3 and a molecular weight of 492.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111881012
Molecular FormulaC19H33IN4O3
Molecular Weight492.40 g/mol
Exact Mass492.16
IUPAC Nametert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H32N4O3.HI/c1-6-25-16-11-8-7-10-15(16)14-23-17(20-5)21-12-9-13-22-18(24)26-19(2,3)4;/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,22,24)(H2,20,21,23);1H
InChIKeyXXFXEQUMQUVBNF-UHFFFAOYSA-N
XLogP3.28
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.28
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

tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
tert-butyl N-[3-[[N-[(2-cyclobutyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111625988
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887336
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
tert-butyl 4-[[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111880844
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111881012) is tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is XXFXEQUMQUVBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3.HI/c1-6-25-16-11-8-7-10-15(16)14-23-17(20-5)21-12-9-13-22-18(24)26-19(2,3)4;/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 3.28, 8 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-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111881012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).