4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide

C20H26N6 — CID 136642901

IUPAC4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide
SMILESC#Cc1cccc(/N=C(\N)c2c(CN3CCC(N)CC3)c[nH]c2NC)c1
InChIInChI=1S/C20H26N6/c1-3-14-5-4-6-17(11-14)25-19(22)18-15(12-24-20(18)23-2)13-26-9-7-16(21)8-10-26/h1,4-6,11-12,16,23-24H,7-10,13,21H2,2H3,(H2,22,25)
InChIKeyHPMIQAWLSUZRJM-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.00
Rot. Bonds5

About 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide

4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide (PubChem CID 136642901) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide
PubChem CID136642901
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide
SMILESC#Cc1cccc(/N=C(\N)c2c(CN3CCC(N)CC3)c[nH]c2NC)c1
InChIInChI=1S/C20H26N6/c1-3-14-5-4-6-17(11-14)25-19(22)18-15(12-24-20(18)23-2)13-26-9-7-16(21)8-10-26/h1,4-6,11-12,16,23-24H,7-10,13,21H2,2H3,(H2,22,25)
InChIKeyHPMIQAWLSUZRJM-UHFFFAOYSA-N
XLogP2.00
TPSA95.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide?
The IUPAC name of 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide (CID 136642901) is 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide.
What is the SMILES notation for 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide?
The canonical SMILES for 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide is C#Cc1cccc(/N=C(\N)c2c(CN3CCC(N)CC3)c[nH]c2NC)c1.
What is the InChIKey of 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide?
The InChIKey is HPMIQAWLSUZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-3-14-5-4-6-17(11-14)25-19(22)18-15(12-24-20(18)23-2)13-26-9-7-16(21)8-10-26/h1,4-6,11-12,16,23-24H,7-10,13,21H2,2H3,(H2,22,25).
What are the key properties of 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide?
4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide has a molecular weight of 350.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide is sourced from PubChem (CID 136642901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).