4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide

C25H28N4O3 — CID 159866014

IUPAC4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(OC(C)C)c2)cc1
InChIInChI=1S/C25H28N4O3/c1-16(2)32-23-12-17(14-30-21-7-3-19(4-8-21)24(26)27)11-18(13-23)15-31-22-9-5-20(6-10-22)25(28)29/h3-13,16H,14-15H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyPVJTUDBARIOKKI-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.20
Rot. Bonds10

About 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide

4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide (PubChem CID 159866014) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
PubChem CID159866014
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(OC(C)C)c2)cc1
InChIInChI=1S/C25H28N4O3/c1-16(2)32-23-12-17(14-30-21-7-3-19(4-8-21)24(26)27)11-18(13-23)15-31-22-9-5-20(6-10-22)25(28)29/h3-13,16H,14-15H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyPVJTUDBARIOKKI-UHFFFAOYSA-N
XLogP4.20
TPSA127.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.20
H-Bond Donors ≤ 54
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

4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
CID 157409962
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate
CID 162165833
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
CID 157409960
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794890
4-[(3-chloro-4-fluorophenyl)methoxy]benzenecarboximidamide
CID 103038182
4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
CID 160987111
4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54084180

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide (CID 159866014) is 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(OC(C)C)c2)cc1.
What is the InChIKey of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide?
The InChIKey is PVJTUDBARIOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16(2)32-23-12-17(14-30-21-7-3-19(4-8-21)24(26)27)11-18(13-23)15-31-22-9-5-20(6-10-22)25(28)29/h3-13,16H,14-15H2,1-2H3,(H3,26,27)(H3,28,29).
What are the key properties of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide?
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide has a molecular weight of 432.52 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 159866014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).