4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

C23H25N5O2 — CID 58636840

IUPAC4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2c(C)ncc(COc3ccc(/C(N)=N/[H])cc3)c2C)cc1
InChIInChI=1S/C23H25N5O2/c1-14-19(13-29-20-9-7-18(8-10-20)23(26)27)11-28-15(2)21(14)30-12-16-3-5-17(6-4-16)22(24)25/h3-11H,12-13H2,1-2H3,(H3,24,25)(H3,26,27)
InChIKeyYJOPMFWPNOIJMP-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.42
Rot. Bonds8

About 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58636840) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID58636840
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2c(C)ncc(COc3ccc(/C(N)=N/[H])cc3)c2C)cc1
InChIInChI=1S/C23H25N5O2/c1-14-19(13-29-20-9-7-18(8-10-20)23(26)27)11-28-15(2)21(14)30-12-16-3-5-17(6-4-16)22(24)25/h3-11H,12-13H2,1-2H3,(H3,24,25)(H3,26,27)
InChIKeyYJOPMFWPNOIJMP-UHFFFAOYSA-N
XLogP3.42
TPSA131.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.42
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-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
CID 58636867
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[(2,5-dimethylphenyl)methoxy]benzenecarboximidamide
CID 61481990
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
4-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602735

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58636840) is 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2c(C)ncc(COc3ccc(/C(N)=N/[H])cc3)c2C)cc1.
What is the InChIKey of 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is YJOPMFWPNOIJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14-19(13-29-20-9-7-18(8-10-20)23(26)27)11-28-15(2)21(14)30-12-16-3-5-17(6-4-16)22(24)25/h3-11H,12-13H2,1-2H3,(H3,24,25)(H3,26,27).
What are the key properties of 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 403.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58636840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).