propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate

C26H28N4O4 — CID 162165833

IUPACpropan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C26H28N4O4/c1-16(2)34-26(31)21-12-17(14-32-22-7-3-19(4-8-22)24(27)28)11-18(13-21)15-33-23-9-5-20(6-10-23)25(29)30/h3-13,16H,14-15H2,1-2H3,(H3,27,28)(H3,29,30)
InChIKeyGTATUWULZJKKKW-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.98
Rot. Bonds10

About propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate

propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate (PubChem CID 162165833) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate
PubChem CID162165833
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namepropan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C26H28N4O4/c1-16(2)34-26(31)21-12-17(14-32-22-7-3-19(4-8-22)24(27)28)11-18(13-21)15-33-23-9-5-20(6-10-23)25(29)30/h3-13,16H,14-15H2,1-2H3,(H3,27,28)(H3,29,30)
InChIKeyGTATUWULZJKKKW-UHFFFAOYSA-N
XLogP3.98
TPSA144.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
CID 159866014
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
CID 157409962
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
CID 157409960
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[(3-chloro-4-fluorophenyl)methoxy]benzenecarboximidamide
CID 103038182
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 propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate?
The IUPAC name of propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate (CID 162165833) is propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate.
What is the SMILES notation for propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate?
The canonical SMILES for propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate is [H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(=O)OC(C)C)c2)cc1.
What is the InChIKey of propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate?
The InChIKey is GTATUWULZJKKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16(2)34-26(31)21-12-17(14-32-22-7-3-19(4-8-22)24(27)28)11-18(13-21)15-33-23-9-5-20(6-10-23)25(29)30/h3-13,16H,14-15H2,1-2H3,(H3,27,28)(H3,29,30).
What are the key properties of propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate?
propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate has a molecular weight of 460.53 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate is sourced from PubChem (CID 162165833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).