3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C22H32IN5O3 — CID 111682277

IUPAC3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C22H31N5O3.HI/c1-5-23-22(24-14-13-21(28)27-20-12-8-9-16(2)26-20)25-15-17(3)30-19-11-7-6-10-18(19)29-4;/h6-12,17H,5,13-15H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H
InChIKeyWCTSVNFKMIVZDL-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.37
Rot. Bonds10

About 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111682277) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111682277
Molecular FormulaC22H32IN5O3
Molecular Weight541.43 g/mol
Exact Mass541.15
IUPAC Name3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C22H31N5O3.HI/c1-5-23-22(24-14-13-21(28)27-20-12-8-9-16(2)26-20)25-15-17(3)30-19-11-7-6-10-18(19)29-4;/h6-12,17H,5,13-15H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H
InChIKeyWCTSVNFKMIVZDL-UHFFFAOYSA-N
XLogP3.37
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111376879
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110942643
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110942644
3-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111022102
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111712102
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403200
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111683330
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111683544
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
N-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111682992

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111682277) is 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCC(=O)Nc1cccc(C)n1.I.
What is the InChIKey of 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is WCTSVNFKMIVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-5-23-22(24-14-13-21(28)27-20-12-8-9-16(2)26-20)25-15-17(3)30-19-11-7-6-10-18(19)29-4;/h6-12,17H,5,13-15H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H.
What are the key properties of 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111682277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).