3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide

C21H28N4O4 — CID 44573805

IUPAC3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/C)cc2OC)c(OC)c1
InChIInChI=1S/C21H28N4O4/c1-24-20(22)14-6-8-16(18(12-14)26-3)28-10-5-11-29-17-9-7-15(21(23)25-2)13-19(17)27-4/h6-9,12-13H,5,10-11H2,1-4H3,(H2,22,24)(H2,23,25)
InChIKeyKJPAYQJDULKIHB-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.22
Rot. Bonds10

About 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide

3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide (PubChem CID 44573805) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide
PubChem CID44573805
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/C)cc2OC)c(OC)c1
InChIInChI=1S/C21H28N4O4/c1-24-20(22)14-6-8-16(18(12-14)26-3)28-10-5-11-29-17-9-7-15(21(23)25-2)13-19(17)27-4/h6-9,12-13H,5,10-11H2,1-4H3,(H2,22,24)(H2,23,25)
InChIKeyKJPAYQJDULKIHB-UHFFFAOYSA-N
XLogP2.22
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-hydroxy-3-methoxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 24691682
4-[2-(dimethylamino)ethoxy]-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 74312872
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-ethoxy-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 6014558
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
4-butoxy-3-methoxybenzamide
CID 47102628
4-(2-ethylsulfonylethoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 61058058
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
N'-hydroxy-3-methoxy-4-prop-2-enoxybenzenecarboximidamide
CID 54847117
N'-hydroxy-3-methoxy-4-(2-thiophen-2-ylethoxy)benzenecarboximidamide
CID 76975002

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide?
The IUPAC name of 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide (CID 44573805) is 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide is C/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/C)cc2OC)c(OC)c1.
What is the InChIKey of 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide?
The InChIKey is KJPAYQJDULKIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-24-20(22)14-6-8-16(18(12-14)26-3)28-10-5-11-29-17-9-7-15(21(23)25-2)13-19(17)27-4/h6-9,12-13H,5,10-11H2,1-4H3,(H2,22,24)(H2,23,25).
What are the key properties of 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide?
3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide has a molecular weight of 400.48 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[2-methoxy-4-(N'-methylcarbamimidoyl)phenoxy]propoxy]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 44573805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).