4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide

C25H32N4O3 — CID 67243344

IUPAC4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCOc1ccc(/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C25H32N4O3/c1-32-22-13-11-21(12-14-22)27-24(26)29-17-15-28(16-18-29)23(30)25(31,20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,11-14,20,31H,5-6,9-10,15-18H2,1H3,(H2,26,27)/t25-/m0/s1
InChIKeyKSQKBRWTWLYCHD-VWLOTQADSA-N
MW436.56 g/mol
LogP2.86
Rot. Bonds5

About 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide

4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 67243344) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID67243344
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCOc1ccc(/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C25H32N4O3/c1-32-22-13-11-21(12-14-22)27-24(26)29-17-15-28(16-18-29)23(30)25(31,20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,11-14,20,31H,5-6,9-10,15-18H2,1H3,(H2,26,27)/t25-/m0/s1
InChIKeyKSQKBRWTWLYCHD-VWLOTQADSA-N
XLogP2.86
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide (CID 67243344) is 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide is COc1ccc(/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is KSQKBRWTWLYCHD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-32-22-13-11-21(12-14-22)27-24(26)29-17-15-28(16-18-29)23(30)25(31,20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,11-14,20,31H,5-6,9-10,15-18H2,1H3,(H2,26,27)/t25-/m0/s1.
What are the key properties of 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide?
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 436.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 67243344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).