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

C23H33IN4O3 — CID 111123615

IUPAC3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)Nc1ccccc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-3-30-17-7-15-24-23(26-18-19-10-12-21(29-2)13-11-19)25-16-14-22(28)27-20-8-5-4-6-9-20;/h4-6,8-13H,3,7,14-18H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyVFAJECPXDREEHS-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.80
Rot. Bonds12

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

3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide (PubChem CID 111123615) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
PubChem CID111123615
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)Nc1ccccc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-3-30-17-7-15-24-23(26-18-19-10-12-21(29-2)13-11-19)25-16-14-22(28)27-20-8-5-4-6-9-20;/h4-6,8-13H,3,7,14-18H2,1-2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyVFAJECPXDREEHS-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.80
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'}

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Related Compounds

3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110927801
N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 110926632
2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 110926175
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
N-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111573067
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
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-phenylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide (CID 111123615) is 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)Nc1ccccc1.I.
What is the InChIKey of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide?
The InChIKey is VFAJECPXDREEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-3-30-17-7-15-24-23(26-18-19-10-12-21(29-2)13-11-19)25-16-14-22(28)27-20-8-5-4-6-9-20;/h4-6,8-13H,3,7,14-18H2,1-2H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide?
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 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-phenylpropanamide;hydroiodide is sourced from PubChem (CID 111123615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).