[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C23H32N4O5 — CID 92784210

IUPAC[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1)C2=O
InChIInChI=1S/C23H32N4O5/c1-5-16-10-12-23(13-11-16)21(30)27(22(31)25-23)14-19(28)32-15(2)20(29)24-17-6-8-18(9-7-17)26(3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,24,29)(H,25,31)/t15-,16?,23?/m1/s1
InChIKeyAFJLCNDEFFPNSN-HJUABHRKSA-N
MW444.53 g/mol
LogP2.51
Rot. Bonds7

About [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 92784210) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID92784210
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1)C2=O
InChIInChI=1S/C23H32N4O5/c1-5-16-10-12-23(13-11-16)21(30)27(22(31)25-23)14-19(28)32-15(2)20(29)24-17-6-8-18(9-7-17)26(3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,24,29)(H,25,31)/t15-,16?,23?/m1/s1
InChIKeyAFJLCNDEFFPNSN-HJUABHRKSA-N
XLogP2.51
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 92784210) is [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CCC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1)C2=O.
What is the InChIKey of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is AFJLCNDEFFPNSN-HJUABHRKSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-16-10-12-23(13-11-16)21(30)27(22(31)25-23)14-19(28)32-15(2)20(29)24-17-6-8-18(9-7-17)26(3)4/h6-9,15-16H,5,10-14H2,1-4H3,(H,24,29)(H,25,31)/t15-,16?,23?/m1/s1.
What are the key properties of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 444.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 92784210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).