N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide

C29H36N4O2 — CID 129455828

IUPACN-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
SMILESCCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1
InChIInChI=1S/C29H36N4O2/c1-3-33(28(34)25-11-7-8-23(18-25)21-32-17-16-31-22(32)2)26-19-27(24-9-5-4-6-10-24)35-29(20-26)12-14-30-15-13-29/h4-11,16-18,26-27,30H,3,12-15,19-21H2,1-2H3/t26-,27-/m1/s1
InChIKeyJPRSOXNTWBIOMR-KAYWLYCHSA-N
MW472.63 g/mol
LogP4.74
Rot. Bonds6

About N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide

N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide (PubChem CID 129455828) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
PubChem CID129455828
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
SMILESCCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1
InChIInChI=1S/C29H36N4O2/c1-3-33(28(34)25-11-7-8-23(18-25)21-32-17-16-31-22(32)2)26-19-27(24-9-5-4-6-10-24)35-29(20-26)12-14-30-15-13-29/h4-11,16-18,26-27,30H,3,12-15,19-21H2,1-2H3/t26-,27-/m1/s1
InChIKeyJPRSOXNTWBIOMR-KAYWLYCHSA-N
XLogP4.74
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The IUPAC name of N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide (CID 129455828) is N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide.
What is the SMILES notation for N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The canonical SMILES for N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide is CCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1.
What is the InChIKey of N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The InChIKey is JPRSOXNTWBIOMR-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-3-33(28(34)25-11-7-8-23(18-25)21-32-17-16-31-22(32)2)26-19-27(24-9-5-4-6-10-24)35-29(20-26)12-14-30-15-13-29/h4-11,16-18,26-27,30H,3,12-15,19-21H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide has a molecular weight of 472.63 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(2-methylimidazol-1-yl)methyl]-N-[(2R,4R)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide is sourced from PubChem (CID 129455828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).