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

C21H34N4O4 — CID 110925791

IUPAC4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C21H34N4O4/c1-3-28-12-4-11-23-20(24-15-17-5-7-18(27-2)8-6-17)25-16-21(19(22)26)9-13-29-14-10-21/h5-8H,3-4,9-16H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyIDHITBVTKBFQIH-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.44
Rot. Bonds11

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

4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide (PubChem CID 110925791) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
PubChem CID110925791
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C21H34N4O4/c1-3-28-12-4-11-23-20(24-15-17-5-7-18(27-2)8-6-17)25-16-21(19(22)26)9-13-29-14-10-21/h5-8H,3-4,9-16H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyIDHITBVTKBFQIH-UHFFFAOYSA-N
XLogP1.44
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111573067
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111970157
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
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
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide (CID 110925791) is 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
The InChIKey is IDHITBVTKBFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-3-28-12-4-11-23-20(24-15-17-5-7-18(27-2)8-6-17)25-16-21(19(22)26)9-13-29-14-10-21/h5-8H,3-4,9-16H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 110925791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).