N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide

C23H28N6 — CID 137097207

IUPACN'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide
SMILESC/N=C(\N)c1cc(-c2ccnc(CCc3ccccc3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C23H28N6/c1-25-22(24)20-16-21(28-23(20)29-13-11-26-12-14-29)18-9-10-27-19(15-18)8-7-17-5-3-2-4-6-17/h2-6,9-10,15-16,26,28H,7-8,11-14H2,1H3,(H2,24,25)
InChIKeyKFWKKGVXLWBIBM-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.61
Rot. Bonds6

About N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide

N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide (PubChem CID 137097207) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide.

Molecular Properties

Compound NameN'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide
PubChem CID137097207
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC NameN'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide
SMILESC/N=C(\N)c1cc(-c2ccnc(CCc3ccccc3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C23H28N6/c1-25-22(24)20-16-21(28-23(20)29-13-11-26-12-14-29)18-9-10-27-19(15-18)8-7-17-5-3-2-4-6-17/h2-6,9-10,15-16,26,28H,7-8,11-14H2,1H3,(H2,24,25)
InChIKeyKFWKKGVXLWBIBM-UHFFFAOYSA-N
XLogP2.61
TPSA82.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
The IUPAC name of N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide (CID 137097207) is N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide.
What is the SMILES notation for N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
The canonical SMILES for N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide is C/N=C(\N)c1cc(-c2ccnc(CCc3ccccc3)c2)[nH]c1N1CCNCC1.
What is the InChIKey of N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
The InChIKey is KFWKKGVXLWBIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-25-22(24)20-16-21(28-23(20)29-13-11-26-12-14-29)18-9-10-27-19(15-18)8-7-17-5-3-2-4-6-17/h2-6,9-10,15-16,26,28H,7-8,11-14H2,1H3,(H2,24,25).
What are the key properties of N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide?
N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide has a molecular weight of 388.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-yl-1H-pyrrole-3-carboximidamide is sourced from PubChem (CID 137097207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).