4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane

C27H34N4O2 — CID 160987111

IUPAC4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
SMILESC.[H]/N=C(\N)c1ccc(COc2cc(CCCC)cc(OCc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C26H30N4O2.CH4/c1-2-3-4-20-13-23(31-16-18-5-9-21(10-6-18)25(27)28)15-24(14-20)32-17-19-7-11-22(12-8-19)26(29)30;/h5-15H,2-4,16-17H2,1H3,(H3,27,28)(H3,29,30);1H4
InChIKeyTUCUTRQLPSUMLA-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.39
Rot. Bonds11

About 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane

4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane (PubChem CID 160987111) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane.

Molecular Properties

Compound Name4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
PubChem CID160987111
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
SMILESC.[H]/N=C(\N)c1ccc(COc2cc(CCCC)cc(OCc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C26H30N4O2.CH4/c1-2-3-4-20-13-23(31-16-18-5-9-21(10-6-18)25(27)28)15-24(14-20)32-17-19-7-11-22(12-8-19)26(29)30;/h5-15H,2-4,16-17H2,1H3,(H3,27,28)(H3,29,30);1H4
InChIKeyTUCUTRQLPSUMLA-UHFFFAOYSA-N
XLogP5.39
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.39
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-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane 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

4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-butoxybenzenecarboximidamide
CID 3015454
4-(hexoxymethyl)benzenecarboximidamide
CID 29003065
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[(2-propoxyphenoxy)methyl]benzenecarboximidamide
CID 24700707
4-octoxybenzenecarboximidamide
CID 3302492
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
3-[(4-iodophenyl)methoxy]-5-methoxybenzenecarboximidamide
CID 103567720

Frequently Asked Questions

What is the IUPAC name of 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane?
The IUPAC name of 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane (CID 160987111) is 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane.
What is the SMILES notation for 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane?
The canonical SMILES for 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane is C.[H]/N=C(\N)c1ccc(COc2cc(CCCC)cc(OCc3ccc(/C(N)=N/[H])cc3)c2)cc1.
What is the InChIKey of 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane?
The InChIKey is TUCUTRQLPSUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2.CH4/c1-2-3-4-20-13-23(31-16-18-5-9-21(10-6-18)25(27)28)15-24(14-20)32-17-19-7-11-22(12-8-19)26(29)30;/h5-15H,2-4,16-17H2,1H3,(H3,27,28)(H3,29,30);1H4.
What are the key properties of 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane?
4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane has a molecular weight of 446.60 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane is sourced from PubChem (CID 160987111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).