3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

C17H25N5O5 — CID 134119051

IUPAC3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
SMILESCC(C)N(CCCN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O)C(C)C
InChIInChI=1S/C17H25N5O5/c1-12(2)19(13(3)4)8-5-9-20-15(23)11-21(17(20)24)18-10-14-6-7-16(27-14)22(25)26/h6-7,10,12-13H,5,8-9,11H2,1-4H3/b18-10+
InChIKeyBTORJINHMGGALK-VCHYOVAHSA-N
MW379.42 g/mol
LogP2.29
Rot. Bonds9

About 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione (PubChem CID 134119051) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
PubChem CID134119051
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
SMILESCC(C)N(CCCN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O)C(C)C
InChIInChI=1S/C17H25N5O5/c1-12(2)19(13(3)4)8-5-9-20-15(23)11-21(17(20)24)18-10-14-6-7-16(27-14)22(25)26/h6-7,10,12-13H,5,8-9,11H2,1-4H3/b18-10+
InChIKeyBTORJINHMGGALK-VCHYOVAHSA-N
XLogP2.29
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 154206915
3-(hydroxymethyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6436103
3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
CID 174806147
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-octanoylimidazolidine-2,4-dione
CID 134102413
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6604200
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905
5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 54609514
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(3-chloropropyl)imidazolidine-2,4-dione
CID 19375579
5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 71604426
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione;hydrochloride
CID 66831807
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920

Frequently Asked Questions

What is the IUPAC name of 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione (CID 134119051) is 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione is CC(C)N(CCCN1C(=O)CN(/N=C/c2ccc([N+](=O)[O-])o2)C1=O)C(C)C.
What is the InChIKey of 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
The InChIKey is BTORJINHMGGALK-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-12(2)19(13(3)4)8-5-9-20-15(23)11-21(17(20)24)18-10-14-6-7-16(27-14)22(25)26/h6-7,10,12-13H,5,8-9,11H2,1-4H3/b18-10+.
What are the key properties of 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione?
3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione has a molecular weight of 379.42 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione is sourced from PubChem (CID 134119051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).