N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide

C17H29IN4O2 — CID 111788740

IUPACN-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)Oc1ccccc1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(23-14-9-7-6-8-10-14)11-19-16(18-5)20-12-15(22)21-17(2,3)4;/h6-10,13H,11-12H2,1-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyZCMOVGDBNHWIRG-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.15
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111788740) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111788740
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)Oc1ccccc1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(23-14-9-7-6-8-10-14)11-19-16(18-5)20-12-15(22)21-17(2,3)4;/h6-10,13H,11-12H2,1-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyZCMOVGDBNHWIRG-UHFFFAOYSA-N
XLogP2.15
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547220
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111677918
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384123

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111788740) is N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(C)Oc1ccccc1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is ZCMOVGDBNHWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13(23-14-9-7-6-8-10-14)11-19-16(18-5)20-12-15(22)21-17(2,3)4;/h6-10,13H,11-12H2,1-5H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111788740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).