4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

C26H30N6O2 — CID 11956861

IUPAC4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2c(C)nc(C3CC3)c(CNc3ccc(/C(N)=N/[H])cc3)c2CO)cc1
InChIInChI=1S/C26H30N6O2/c1-15-24(34-14-16-2-4-18(5-3-16)25(27)28)22(13-33)21(23(32-15)17-6-7-17)12-31-20-10-8-19(9-11-20)26(29)30/h2-5,8-11,17,31,33H,6-7,12-14H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyFFWKSUCJGOUJOG-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.52
Rot. Bonds10

About 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 11956861) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
PubChem CID11956861
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2c(C)nc(C3CC3)c(CNc3ccc(/C(N)=N/[H])cc3)c2CO)cc1
InChIInChI=1S/C26H30N6O2/c1-15-24(34-14-16-2-4-18(5-3-16)25(27)28)22(13-33)21(23(32-15)17-6-7-17)12-31-20-10-8-19(9-11-20)26(29)30/h2-5,8-11,17,31,33H,6-7,12-14H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyFFWKSUCJGOUJOG-UHFFFAOYSA-N
XLogP3.52
TPSA154.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 53.52
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 11956861) is 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2c(C)nc(C3CC3)c(CNc3ccc(/C(N)=N/[H])cc3)c2CO)cc1.
What is the InChIKey of 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
The InChIKey is FFWKSUCJGOUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-15-24(34-14-16-2-4-18(5-3-16)25(27)28)22(13-33)21(23(32-15)17-6-7-17)12-31-20-10-8-19(9-11-20)26(29)30/h2-5,8-11,17,31,33H,6-7,12-14H2,1H3,(H3,27,28)(H3,29,30).
What are the key properties of 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?
4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 458.57 g/mol, XLogP of 3.52, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 11956861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).