3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C18H32IN5O3 — CID 111406446

IUPAC3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCC(=O)Nc1ccc(C)cn1.I
InChIInChI=1S/C18H31N5O3.HI/c1-4-19-18(20-9-5-11-26-13-12-25-3)21-10-8-17(24)23-16-7-6-15(2)14-22-16;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeyNLZRCWDGFSRHOQ-UHFFFAOYSA-N
MW493.39 g/mol
LogP1.94
Rot. Bonds12

About 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111406446) has the molecular formula C18H32IN5O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111406446
Molecular FormulaC18H32IN5O3
Molecular Weight493.39 g/mol
Exact Mass493.15
IUPAC Name3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCC(=O)Nc1ccc(C)cn1.I
InChIInChI=1S/C18H31N5O3.HI/c1-4-19-18(20-9-5-11-26-13-12-25-3)21-10-8-17(24)23-16-7-6-15(2)14-22-16;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeyNLZRCWDGFSRHOQ-UHFFFAOYSA-N
XLogP1.94
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111906356
3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110972225
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111371255
3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111352873
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110927801
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111406446) is 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCCOCCOC)NCCC(=O)Nc1ccc(C)cn1.I.
What is the InChIKey of 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is NLZRCWDGFSRHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3.HI/c1-4-19-18(20-9-5-11-26-13-12-25-3)21-10-8-17(24)23-16-7-6-15(2)14-22-16;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,19,20,21)(H,22,23,24);1H.
What are the key properties of 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 1.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111406446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).