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

C25H28N4O2 — CID 157409962

IUPAC4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(C)C)c2)cc1
InChIInChI=1S/C25H28N4O2/c1-16(2)21-12-17(14-30-22-7-3-19(4-8-22)24(26)27)11-18(13-21)15-31-23-9-5-20(6-10-23)25(28)29/h3-13,16H,14-15H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyHRIMRPMNHBXHSD-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.54
Rot. Bonds9

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

4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide (PubChem CID 157409962) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
PubChem CID157409962
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(C)C)c2)cc1
InChIInChI=1S/C25H28N4O2/c1-16(2)21-12-17(14-30-22-7-3-19(4-8-22)24(26)27)11-18(13-21)15-31-23-9-5-20(6-10-23)25(28)29/h3-13,16H,14-15H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyHRIMRPMNHBXHSD-UHFFFAOYSA-N
XLogP4.54
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
CID 159866014
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-butoxybenzenecarboximidamide
CID 3015454
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide (CID 157409962) is 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(C(C)C)c2)cc1.
What is the InChIKey of 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide?
The InChIKey is HRIMRPMNHBXHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16(2)21-12-17(14-30-22-7-3-19(4-8-22)24(26)27)11-18(13-21)15-31-23-9-5-20(6-10-23)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-ylphenyl]methoxy]benzenecarboximidamide?
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide has a molecular weight of 416.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 157409962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).