4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide

C30H45N3O5 — CID 89171509

IUPAC4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide
SMILESCOC1(OOC2CCC(c3ccc(OCCN4CCN(C(N)=O)CC4)cc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H45N3O5/c1-35-30(25-17-21-16-22(19-25)20-26(30)18-21)38-37-28-8-4-24(5-9-28)23-2-6-27(7-3-23)36-15-14-32-10-12-33(13-11-32)29(31)34/h2-3,6-7,21-22,24-26,28H,4-5,8-20H2,1H3,(H2,31,34)
InChIKeyYXXBUYVELXFAFP-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.53
Rot. Bonds9

About 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide

4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide (PubChem CID 89171509) has the molecular formula C30H45N3O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide
PubChem CID89171509
Molecular FormulaC30H45N3O5
Molecular Weight527.71 g/mol
Exact Mass527.34
IUPAC Name4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide
SMILESCOC1(OOC2CCC(c3ccc(OCCN4CCN(C(N)=O)CC4)cc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H45N3O5/c1-35-30(25-17-21-16-22(19-25)20-26(30)18-21)38-37-28-8-4-24(5-9-28)23-2-6-27(7-3-23)36-15-14-32-10-12-33(13-11-32)29(31)34/h2-3,6-7,21-22,24-26,28H,4-5,8-20H2,1H3,(H2,31,34)
InChIKeyYXXBUYVELXFAFP-UHFFFAOYSA-N
XLogP4.53
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide (CID 89171509) is 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide is COC1(OOC2CCC(c3ccc(OCCN4CCN(C(N)=O)CC4)cc3)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide?
The InChIKey is YXXBUYVELXFAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O5/c1-35-30(25-17-21-16-22(19-25)20-26(30)18-21)38-37-28-8-4-24(5-9-28)23-2-6-27(7-3-23)36-15-14-32-10-12-33(13-11-32)29(31)34/h2-3,6-7,21-22,24-26,28H,4-5,8-20H2,1H3,(H2,31,34).
What are the key properties of 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide?
4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]phenoxy]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 89171509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).