4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide

C21H26N5O+ — CID 154011256

IUPAC4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide
SMILESC[n+]1ccc2c(ccn2Cc2ccc(C(N)=NOC3CCNCC3)cc2)c1
InChIInChI=1S/C21H26N5O/c1-25-12-9-20-18(15-25)8-13-26(20)14-16-2-4-17(5-3-16)21(22)24-27-19-6-10-23-11-7-19/h2-5,8-9,12-13,15,19,23H,6-7,10-11,14H2,1H3,(H2,22,24)/q+1
InChIKeyFZDWYQVFQVTIBV-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.90
Rot. Bonds5

About 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide

4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide (PubChem CID 154011256) has the molecular formula C21H26N5O+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide
PubChem CID154011256
Molecular FormulaC21H26N5O+
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide
SMILESC[n+]1ccc2c(ccn2Cc2ccc(C(N)=NOC3CCNCC3)cc2)c1
InChIInChI=1S/C21H26N5O/c1-25-12-9-20-18(15-25)8-13-26(20)14-16-2-4-17(5-3-16)21(22)24-27-19-6-10-23-11-7-19/h2-5,8-9,12-13,15,19,23H,6-7,10-11,14H2,1H3,(H2,22,24)/q+1
InChIKeyFZDWYQVFQVTIBV-UHFFFAOYSA-N
XLogP1.90
TPSA68.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide?
The IUPAC name of 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide (CID 154011256) is 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide.
What is the SMILES notation for 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide?
The canonical SMILES for 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide is C[n+]1ccc2c(ccn2Cc2ccc(C(N)=NOC3CCNCC3)cc2)c1.
What is the InChIKey of 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide?
The InChIKey is FZDWYQVFQVTIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N5O/c1-25-12-9-20-18(15-25)8-13-26(20)14-16-2-4-17(5-3-16)21(22)24-27-19-6-10-23-11-7-19/h2-5,8-9,12-13,15,19,23H,6-7,10-11,14H2,1H3,(H2,22,24)/q+1.
What are the key properties of 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide?
4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide has a molecular weight of 364.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide is sourced from PubChem (CID 154011256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).