N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C16H26IN5O2 — CID 111926923

IUPACN-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C16H25N5O2.HI/c1-3-17-16(19-9-8-18-15(22)13-5-6-13)21-11-12-4-7-14(23-2)20-10-12;/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,18,22)(H2,17,19,21);1H
InChIKeyLFFVCNQHNUBNPF-UHFFFAOYSA-N
MW447.32 g/mol
LogP1.29
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111926923) has the molecular formula C16H26IN5O2 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111926923
Molecular FormulaC16H26IN5O2
Molecular Weight447.32 g/mol
Exact Mass447.11
IUPAC NameN-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C16H25N5O2.HI/c1-3-17-16(19-9-8-18-15(22)13-5-6-13)21-11-12-4-7-14(23-2)20-10-12;/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,18,22)(H2,17,19,21);1H
InChIKeyLFFVCNQHNUBNPF-UHFFFAOYSA-N
XLogP1.29
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 51.29
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'}

Analyze N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide with MolForge

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Related Compounds

N-[2-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927989
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111946372
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111404456
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111946373
1-cyclopropyl-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 110989321
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111928069
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960974

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111926923) is N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is LFFVCNQHNUBNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.HI/c1-3-17-16(19-9-8-18-15(22)13-5-6-13)21-11-12-4-7-14(23-2)20-10-12;/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,18,22)(H2,17,19,21);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111926923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).