2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C31H34N4O9 — CID 69380043

IUPAC2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(NC(C(=O)NC2=COC=C(C3=CC=CCC3)O2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C31H34N4O9/c32-29(33)18-9-6-10-19(13-18)34-25(30(40)35-24-16-41-15-23(42-24)17-7-2-1-3-8-17)20-11-4-5-12-21(20)43-31-28(39)27(38)26(37)22(14-36)44-31/h1-2,4-7,9-13,15-16,22,25-28,31,34,36-39H,3,8,14H2,(H3,32,33)(H,35,40)
InChIKeyMSFHRXGJYKNANO-UHFFFAOYSA-N
MW606.63 g/mol
LogP1.38
Rot. Bonds10

About 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 69380043) has the molecular formula C31H34N4O9 and a molecular weight of 606.63 g/mol. Its IUPAC name is 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
PubChem CID69380043
Molecular FormulaC31H34N4O9
Molecular Weight606.63 g/mol
Exact Mass606.23
IUPAC Name2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(NC(C(=O)NC2=COC=C(C3=CC=CCC3)O2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C31H34N4O9/c32-29(33)18-9-6-10-19(13-18)34-25(30(40)35-24-16-41-15-23(42-24)17-7-2-1-3-8-17)20-11-4-5-12-21(20)43-31-28(39)27(38)26(37)22(14-36)44-31/h1-2,4-7,9-13,15-16,22,25-28,31,34,36-39H,3,8,14H2,(H3,32,33)(H,35,40)
InChIKeyMSFHRXGJYKNANO-UHFFFAOYSA-N
XLogP1.38
TPSA208.84 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 51.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The IUPAC name of 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 69380043) is 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is [H]/N=C(\N)c1cccc(NC(C(=O)NC2=COC=C(C3=CC=CCC3)O2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The InChIKey is MSFHRXGJYKNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O9/c32-29(33)18-9-6-10-19(13-18)34-25(30(40)35-24-16-41-15-23(42-24)17-7-2-1-3-8-17)20-11-4-5-12-21(20)43-31-28(39)27(38)26(37)22(14-36)44-31/h1-2,4-7,9-13,15-16,22,25-28,31,34,36-39H,3,8,14H2,(H3,32,33)(H,35,40).
What are the key properties of 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 606.63 g/mol, XLogP of 1.38, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylanilino)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 69380043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).