1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea

C16H21F3N6O5 — CID 177448307

IUPAC1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCCN(C(=O)C(F)(F)F)C1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H21F3N6O5/c17-16(18,19)14(26)24-9-3-8-23(11-24)7-2-1-6-20-15(27)22-21-10-12-4-5-13(30-12)25(28)29/h4-5,10H,1-3,6-9,11H2,(H2,20,22,27)/b21-10+
InChIKeyZBCOPLLOACFSPN-UFFVCSGVSA-N
MW434.38 g/mol
LogP1.66
Rot. Bonds8

About 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea

1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea (PubChem CID 177448307) has the molecular formula C16H21F3N6O5 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea
PubChem CID177448307
Molecular FormulaC16H21F3N6O5
Molecular Weight434.38 g/mol
Exact Mass434.15
IUPAC Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCCN(C(=O)C(F)(F)F)C1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H21F3N6O5/c17-16(18,19)14(26)24-9-3-8-23(11-24)7-2-1-6-20-15(27)22-21-10-12-4-5-13(30-12)25(28)29/h4-5,10H,1-3,6-9,11H2,(H2,20,22,27)/b21-10+
InChIKeyZBCOPLLOACFSPN-UFFVCSGVSA-N
XLogP1.66
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]morpholine-4-carboxamide
CID 6444719
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
CID 100801815
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
4-tert-butyl-N-[2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6382765
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
tert-butyl N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 6036448
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
N-(furan-2-ylmethyl)-N'-[(Z)-(5-nitrofuran-2-yl)methylideneamino]oxamide
CID 9352807
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea?
The IUPAC name of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea (CID 177448307) is 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea.
What is the SMILES notation for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea?
The canonical SMILES for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea is O=C(NCCCCN1CCCN(C(=O)C(F)(F)F)C1)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea?
The InChIKey is ZBCOPLLOACFSPN-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H21F3N6O5/c17-16(18,19)14(26)24-9-3-8-23(11-24)7-2-1-6-20-15(27)22-21-10-12-4-5-13(30-12)25(28)29/h4-5,10H,1-3,6-9,11H2,(H2,20,22,27)/b21-10+.
What are the key properties of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea?
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea has a molecular weight of 434.38 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-[4-[3-(2,2,2-trifluoroacetyl)-1,3-diazinan-1-yl]butyl]urea is sourced from PubChem (CID 177448307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).