3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene

C36H56N4O6 — CID 162152928

IUPAC3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene
SMILESCC.CC.CC(=O)CCC(N)C(C)=O.CCc1ccc(N=C=O)cc1.CCc1ccc(NC(=O)NC(CCC(C)=O)C(C)=O)cc1
InChIInChI=1S/C16H22N2O3.C9H9NO.C7H13NO2.2C2H6/c1-4-13-6-8-14(9-7-13)17-16(21)18-15(12(3)20)10-5-11(2)19;1-2-8-3-5-9(6-4-8)10-7-11;1-5(9)3-4-7(8)6(2)10;2*1-2/h6-9,15H,4-5,10H2,1-3H3,(H2,17,18,21);3-6H,2H2,1H3;7H,3-4,8H2,1-2H3;2*1-2H3
InChIKeyZLLHOINENZSZPI-UHFFFAOYSA-N
MW640.87 g/mol
LogP7.24
Rot. Bonds13

About 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene

3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene (PubChem CID 162152928) has the molecular formula C36H56N4O6 and a molecular weight of 640.87 g/mol. Its IUPAC name is 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene.

Molecular Properties

Compound Name3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene
PubChem CID162152928
Molecular FormulaC36H56N4O6
Molecular Weight640.87 g/mol
Exact Mass640.42
IUPAC Name3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene
SMILESCC.CC.CC(=O)CCC(N)C(C)=O.CCc1ccc(N=C=O)cc1.CCc1ccc(NC(=O)NC(CCC(C)=O)C(C)=O)cc1
InChIInChI=1S/C16H22N2O3.C9H9NO.C7H13NO2.2C2H6/c1-4-13-6-8-14(9-7-13)17-16(21)18-15(12(3)20)10-5-11(2)19;1-2-8-3-5-9(6-4-8)10-7-11;1-5(9)3-4-7(8)6(2)10;2*1-2/h6-9,15H,4-5,10H2,1-3H3,(H2,17,18,21);3-6H,2H2,1H3;7H,3-4,8H2,1-2H3;2*1-2H3
InChIKeyZLLHOINENZSZPI-UHFFFAOYSA-N
XLogP7.24
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene?
The IUPAC name of 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene (CID 162152928) is 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene.
What is the SMILES notation for 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene?
The canonical SMILES for 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene is CC.CC.CC(=O)CCC(N)C(C)=O.CCc1ccc(N=C=O)cc1.CCc1ccc(NC(=O)NC(CCC(C)=O)C(C)=O)cc1.
What is the InChIKey of 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene?
The InChIKey is ZLLHOINENZSZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C9H9NO.C7H13NO2.2C2H6/c1-4-13-6-8-14(9-7-13)17-16(21)18-15(12(3)20)10-5-11(2)19;1-2-8-3-5-9(6-4-8)10-7-11;1-5(9)3-4-7(8)6(2)10;2*1-2/h6-9,15H,4-5,10H2,1-3H3,(H2,17,18,21);3-6H,2H2,1H3;7H,3-4,8H2,1-2H3;2*1-2H3.
What are the key properties of 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene?
3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene has a molecular weight of 640.87 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene is sourced from PubChem (CID 162152928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).