4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide

C17H26N4O4 — CID 111069170

IUPAC4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
SMILESCOc1ccc(C/N=C(\N)NCC2(C(N)=O)CCOCC2)cc1OC
InChIInChI=1S/C17H26N4O4/c1-23-13-4-3-12(9-14(13)24-2)10-20-16(19)21-11-17(15(18)22)5-7-25-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H2,18,22)(H3,19,20,21)
InChIKeyROKCILAOGXLMTI-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.39
Rot. Bonds7

About 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide

4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide (PubChem CID 111069170) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
PubChem CID111069170
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
SMILESCOc1ccc(C/N=C(\N)NCC2(C(N)=O)CCOCC2)cc1OC
InChIInChI=1S/C17H26N4O4/c1-23-13-4-3-12(9-14(13)24-2)10-20-16(19)21-11-17(15(18)22)5-7-25-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H2,18,22)(H3,19,20,21)
InChIKeyROKCILAOGXLMTI-UHFFFAOYSA-N
XLogP0.39
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
CID 71972857
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111100048
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818538
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028562
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 110925791
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide (CID 111069170) is 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide is COc1ccc(C/N=C(\N)NCC2(C(N)=O)CCOCC2)cc1OC.
What is the InChIKey of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
The InChIKey is ROKCILAOGXLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-23-13-4-3-12(9-14(13)24-2)10-20-16(19)21-11-17(15(18)22)5-7-25-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H2,18,22)(H3,19,20,21).
What are the key properties of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide?
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 111069170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).