3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C13H29IN4O2 — CID 111222698

IUPAC3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCC(=O)NC(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-5-19-10-6-8-15-13(14-4)16-9-7-12(18)17-11(2)3;/h11H,5-10H2,1-4H3,(H,17,18)(H2,14,15,16);1H
InChIKeyKQSBHARIYPPZOI-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.11
Rot. Bonds9

About 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111222698) has the molecular formula C13H29IN4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111222698
Molecular FormulaC13H29IN4O2
Molecular Weight400.31 g/mol
Exact Mass400.13
IUPAC Name3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCC(=O)NC(C)C.I
InChIInChI=1S/C13H28N4O2.HI/c1-5-19-10-6-8-15-13(14-4)16-9-7-12(18)17-11(2)3;/h11H,5-10H2,1-4H3,(H,17,18)(H2,14,15,16);1H
InChIKeyKQSBHARIYPPZOI-UHFFFAOYSA-N
XLogP1.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111400456
1-(3-ethoxypropyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125195
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111223084
3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110942502
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111390765
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111891029
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109474550
N-cyclopropyl-4-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111222561

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111222698) is 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CCOCCCN/C(=N\C)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is KQSBHARIYPPZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2.HI/c1-5-19-10-6-8-15-13(14-4)16-9-7-12(18)17-11(2)3;/h11H,5-10H2,1-4H3,(H,17,18)(H2,14,15,16);1H.
What are the key properties of 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111222698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).