N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C16H28IN5O2 — CID 75421235

IUPACN-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H27N5O2.HI/c1-6-23-14-12(8-7-9-18-14)10-19-15(17-5)20-11-13(22)21-16(2,3)4;/h7-9H,6,10-11H2,1-5H3,(H,21,22)(H2,17,19,20);1H
InChIKeyNFUNECCBVWPHJO-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.68
Rot. Bonds6

About N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 75421235) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID75421235
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC NameN-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H27N5O2.HI/c1-6-23-14-12(8-7-9-18-14)10-19-15(17-5)20-11-13(22)21-16(2,3)4;/h7-9H,6,10-11H2,1-5H3,(H,21,22)(H2,17,19,20);1H
InChIKeyNFUNECCBVWPHJO-UHFFFAOYSA-N
XLogP1.68
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
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

N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384123
1-(cyclopropylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111867441
N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420892
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111776197
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847917
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 75421235) is N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCOc1ncccc1CN/C(=N/C)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is NFUNECCBVWPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-6-23-14-12(8-7-9-18-14)10-19-15(17-5)20-11-13(22)21-16(2,3)4;/h7-9H,6,10-11H2,1-5H3,(H,21,22)(H2,17,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 75421235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).