[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C26H33N3O4 — CID 25222214

IUPAC[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESN/C(=N\Cc1ccc(O)cc1)N1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H33N3O4/c27-25(28-18-19-10-12-22(30)13-11-19)29-16-14-23(15-17-29)33-24(31)26(32,21-8-4-5-9-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,21,23,30,32H,4-5,8-9,14-18H2,(H2,27,28)/t26-/m0/s1
InChIKeyCBRRXBNIIVCFSK-SANMLTNESA-N
MW451.57 g/mol
LogP3.29
Rot. Bonds6

About [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 25222214) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID25222214
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESN/C(=N\Cc1ccc(O)cc1)N1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H33N3O4/c27-25(28-18-19-10-12-22(30)13-11-19)29-16-14-23(15-17-29)33-24(31)26(32,21-8-4-5-9-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,21,23,30,32H,4-5,8-9,14-18H2,(H2,27,28)/t26-/m0/s1
InChIKeyCBRRXBNIIVCFSK-SANMLTNESA-N
XLogP3.29
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 25222214) is [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is N/C(=N\Cc1ccc(O)cc1)N1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is CBRRXBNIIVCFSK-SANMLTNESA-N. The full InChI is InChI=1S/C26H33N3O4/c27-25(28-18-19-10-12-22(30)13-11-19)29-16-14-23(15-17-29)33-24(31)26(32,21-8-4-5-9-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,21,23,30,32H,4-5,8-9,14-18H2,(H2,27,28)/t26-/m0/s1.
What are the key properties of [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 451.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 25222214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).