4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

C22H30N4O3 — CID 110926811

IUPAC4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H30N4O3/c1-3-29-14-4-13-24-22(26-16-18-7-11-20(28-2)12-8-18)25-15-17-5-9-19(10-6-17)21(23)27/h5-12H,3-4,13-16H2,1-2H3,(H2,23,27)(H2,24,25,26)
InChIKeyYYAVZNRLLLOSHI-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.46
Rot. Bonds11

About 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 110926811) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID110926811
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H30N4O3/c1-3-29-14-4-13-24-22(26-16-18-7-11-20(28-2)12-8-18)25-15-17-5-9-19(10-6-17)21(23)27/h5-12H,3-4,13-16H2,1-2H3,(H2,23,27)(H2,24,25,26)
InChIKeyYYAVZNRLLLOSHI-UHFFFAOYSA-N
XLogP2.46
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.46
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'}

Analyze 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110926823
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 110925791
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110925862
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 110926811) is 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is YYAVZNRLLLOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-29-14-4-13-24-22(26-16-18-7-11-20(28-2)12-8-18)25-15-17-5-9-19(10-6-17)21(23)27/h5-12H,3-4,13-16H2,1-2H3,(H2,23,27)(H2,24,25,26).
What are the key properties of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 110926811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).