N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C24H28N4O4 — CID 140562743

IUPACN-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILESCC(C)(C)c1ccc(N2CCO[C@H](C(O)C(=O)Nc3ccc(C#N)c(CN)c3)C2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)17-5-8-19(9-6-17)28-10-11-32-21(23(28)31)20(29)22(30)27-18-7-4-15(13-25)16(12-18)14-26/h4-9,12,20-21,29H,10-11,14,26H2,1-3H3,(H,27,30)/t20?,21-/m1/s1
InChIKeyXXQVYYPITDFOOX-BPGUCPLFSA-N
MW436.51 g/mol
LogP2.05
Rot. Bonds5

About N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 140562743) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
PubChem CID140562743
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILESCC(C)(C)c1ccc(N2CCO[C@H](C(O)C(=O)Nc3ccc(C#N)c(CN)c3)C2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)17-5-8-19(9-6-17)28-10-11-32-21(23(28)31)20(29)22(30)27-18-7-4-15(13-25)16(12-18)14-26/h4-9,12,20-21,29H,10-11,14,26H2,1-3H3,(H,27,30)/t20?,21-/m1/s1
InChIKeyXXQVYYPITDFOOX-BPGUCPLFSA-N
XLogP2.05
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The IUPAC name of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 140562743) is N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is CC(C)(C)c1ccc(N2CCO[C@H](C(O)C(=O)Nc3ccc(C#N)c(CN)c3)C2=O)cc1.
What is the InChIKey of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The InChIKey is XXQVYYPITDFOOX-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)17-5-8-19(9-6-17)28-10-11-32-21(23(28)31)20(29)22(30)27-18-7-4-15(13-25)16(12-18)14-26/h4-9,12,20-21,29H,10-11,14,26H2,1-3H3,(H,27,30)/t20?,21-/m1/s1.
What are the key properties of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 436.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 140562743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).