3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide

C23H32N4O3 — CID 110926823

IUPAC3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCOCCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C23H32N4O3/c1-4-30-14-6-13-25-23(26-16-18-9-11-21(29-3)12-10-18)27-17-19-7-5-8-20(15-19)22(28)24-2/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyDGIFBMVJDDOKBH-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.72
Rot. Bonds11

About 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide

3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 110926823) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID110926823
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCOCCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C23H32N4O3/c1-4-30-14-6-13-25-23(26-16-18-9-11-21(29-3)12-10-18)27-17-19-7-5-8-20(15-19)22(28)24-2/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyDGIFBMVJDDOKBH-UHFFFAOYSA-N
XLogP2.72
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.72
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'}

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Related Compounds

3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111456461
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111456460
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111410742
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
2-[[3-(1-cyanopropoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111179372
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 111123546
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111123545
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)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 110926823) is 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide is CCOCCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is DGIFBMVJDDOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-30-14-6-13-25-23(26-16-18-9-11-21(29-3)12-10-18)27-17-19-7-5-8-20(15-19)22(28)24-2/h5,7-12,15H,4,6,13-14,16-17H2,1-3H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3-ethoxypropylamino)-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 110926823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).