3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C19H33IN4O3 — CID 110917175

IUPAC3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N(C)C.I
InChIInChI=1S/C19H32N4O3.HI/c1-5-26-14-6-12-20-19(21-13-11-18(24)23(2)3)22-15-16-7-9-17(25-4)10-8-16;/h7-10H,5-6,11-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyCUBHVWMNDFGAEB-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.25
Rot. Bonds11

About 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 110917175) has the molecular formula C19H33IN4O3 and a molecular weight of 492.40 g/mol. Its IUPAC name is 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID110917175
Molecular FormulaC19H33IN4O3
Molecular Weight492.40 g/mol
Exact Mass492.16
IUPAC Name3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N(C)C.I
InChIInChI=1S/C19H32N4O3.HI/c1-5-26-14-6-12-20-19(21-13-11-18(24)23(2)3)22-15-16-7-9-17(25-4)10-8-16;/h7-10H,5-6,11-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyCUBHVWMNDFGAEB-UHFFFAOYSA-N
XLogP2.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
CID 111123615
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 110926632
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110927169
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 110917175) is 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N(C)C.I.
What is the InChIKey of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is CUBHVWMNDFGAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3.HI/c1-5-26-14-6-12-20-19(21-13-11-18(24)23(2)3)22-15-16-7-9-17(25-4)10-8-16;/h7-10H,5-6,11-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 110917175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).