acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide

C20H21N5O3 — CID 10022613

IUPACacetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(Cc2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)cc1
InChIInChI=1S/C18H17N5O.C2H4O2/c19-17(20)12-3-1-11(2-4-12)9-14-6-8-16(24-14)15-7-5-13(10-23-15)18(21)22;1-2(3)4/h1-8,10H,9H2,(H3,19,20)(H3,21,22);1H3,(H,3,4)
InChIKeyPGVWFOSOFIHYIU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.59
Rot. Bonds5

About acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide

acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide (PubChem CID 10022613) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide.

Molecular Properties

Compound Nameacetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide
PubChem CID10022613
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameacetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(Cc2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)cc1
InChIInChI=1S/C18H17N5O.C2H4O2/c19-17(20)12-3-1-11(2-4-12)9-14-6-8-16(24-14)15-7-5-13(10-23-15)18(21)22;1-2(3)4/h1-8,10H,9H2,(H3,19,20)(H3,21,22);1H3,(H,3,4)
InChIKeyPGVWFOSOFIHYIU-UHFFFAOYSA-N
XLogP2.59
TPSA163.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.59
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide?
The IUPAC name of acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide (CID 10022613) is acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide.
What is the SMILES notation for acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide?
The canonical SMILES for acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(Cc2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)cc1.
What is the InChIKey of acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide?
The InChIKey is PGVWFOSOFIHYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C2H4O2/c19-17(20)12-3-1-11(2-4-12)9-14-6-8-16(24-14)15-7-5-13(10-23-15)18(21)22;1-2(3)4/h1-8,10H,9H2,(H3,19,20)(H3,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide?
acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide has a molecular weight of 379.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[5-[(4-carbamimidoylphenyl)methyl]furan-2-yl]pyridine-3-carboximidamide is sourced from PubChem (CID 10022613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).