4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide

C18H17N5 — CID 3000768

IUPAC4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)[nH]2)cc1
InChIInChI=1S/C18H17N5/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10,23H,(H3,19,20)(H3,21,22)
InChIKeyNLYYZWPKTIYUOI-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.92
Rot. Bonds4

About 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide

4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide (PubChem CID 3000768) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide
PubChem CID3000768
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)[nH]2)cc1
InChIInChI=1S/C18H17N5/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10,23H,(H3,19,20)(H3,21,22)
InChIKeyNLYYZWPKTIYUOI-UHFFFAOYSA-N
XLogP2.92
TPSA115.53 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide (CID 3000768) is 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)[nH]2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide?
The InChIKey is NLYYZWPKTIYUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10,23H,(H3,19,20)(H3,21,22).
What are the key properties of 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide?
4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide has a molecular weight of 303.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)-1H-pyrrol-2-yl]benzenecarboximidamide is sourced from PubChem (CID 3000768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).