3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione

C28H41N3O5 — CID 90876252

IUPAC3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione
SMILESCCC(OC)Oc1cccc(CC2CN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)CCO2)c1
InChIInChI=1S/C28H41N3O5/c1-3-24(34-2)36-22-11-7-10-20(15-22)16-23-18-31(12-13-35-23)26-25(27(32)28(26)33)30-21(17-29)14-19-8-5-4-6-9-19/h7,10-11,15,19,21,23-24,30H,3-6,8-9,12-14,16-18,29H2,1-2H3
InChIKeyGKHGVSLUDOFHJE-UHFFFAOYSA-N
MW499.65 g/mol
LogP3.20
Rot. Bonds12

About 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione

3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione (PubChem CID 90876252) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione
PubChem CID90876252
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione
SMILESCCC(OC)Oc1cccc(CC2CN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)CCO2)c1
InChIInChI=1S/C28H41N3O5/c1-3-24(34-2)36-22-11-7-10-20(15-22)16-23-18-31(12-13-35-23)26-25(27(32)28(26)33)30-21(17-29)14-19-8-5-4-6-9-19/h7,10-11,15,19,21,23-24,30H,3-6,8-9,12-14,16-18,29H2,1-2H3
InChIKeyGKHGVSLUDOFHJE-UHFFFAOYSA-N
XLogP3.20
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione (CID 90876252) is 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione is CCC(OC)Oc1cccc(CC2CN(c3c(NC(CN)CC4CCCCC4)c(=O)c3=O)CCO2)c1.
What is the InChIKey of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is GKHGVSLUDOFHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-3-24(34-2)36-22-11-7-10-20(15-22)16-23-18-31(12-13-35-23)26-25(27(32)28(26)33)30-21(17-29)14-19-8-5-4-6-9-19/h7,10-11,15,19,21,23-24,30H,3-6,8-9,12-14,16-18,29H2,1-2H3.
What are the key properties of 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione?
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 499.65 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[2-[[3-(1-methoxypropoxy)phenyl]methyl]morpholin-4-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90876252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).