N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide

C25H31N3O4 — CID 155239808

IUPACN-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CCNCCC2(CO)CN(c3ccccc3)C(=O)C3(CC3)O2)c1
InChIInChI=1S/C25H31N3O4/c1-19(30)27-21-7-5-6-20(16-21)10-14-26-15-13-24(18-29)17-28(22-8-3-2-4-9-22)23(31)25(32-24)11-12-25/h2-9,16,26,29H,10-15,17-18H2,1H3,(H,27,30)
InChIKeyPCSWHYBZWMEYHL-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.49
Rot. Bonds9

About N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide

N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide (PubChem CID 155239808) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide
PubChem CID155239808
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CCNCCC2(CO)CN(c3ccccc3)C(=O)C3(CC3)O2)c1
InChIInChI=1S/C25H31N3O4/c1-19(30)27-21-7-5-6-20(16-21)10-14-26-15-13-24(18-29)17-28(22-8-3-2-4-9-22)23(31)25(32-24)11-12-25/h2-9,16,26,29H,10-15,17-18H2,1H3,(H,27,30)
InChIKeyPCSWHYBZWMEYHL-UHFFFAOYSA-N
XLogP2.49
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 145964603
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CID 145967992
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CID 145976929
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CID 145977403
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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide (CID 155239808) is N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide is CC(=O)Nc1cccc(CCNCCC2(CO)CN(c3ccccc3)C(=O)C3(CC3)O2)c1.
What is the InChIKey of N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide?
The InChIKey is PCSWHYBZWMEYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-19(30)27-21-7-5-6-20(16-21)10-14-26-15-13-24(18-29)17-28(22-8-3-2-4-9-22)23(31)25(32-24)11-12-25/h2-9,16,26,29H,10-15,17-18H2,1H3,(H,27,30).
What are the key properties of N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide?
N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[5-(hydroxymethyl)-8-oxo-7-phenyl-4-oxa-7-azaspiro[2.5]octan-5-yl]ethylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 155239808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).