1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea

C9H18F3N5O2 — CID 103370108

IUPAC1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
SMILESCN(C)C(=O)NCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N5O2/c1-17(2)8(18)15-4-3-14-5-6(7(13)16-19)9(10,11)12/h6,14,19H,3-5H2,1-2H3,(H2,13,16)(H,15,18)
InChIKeyMMZAWXFNAZWORK-UHFFFAOYSA-N
MW285.27 g/mol
LogP-0.23
Rot. Bonds6

About 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea

1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea (PubChem CID 103370108) has the molecular formula C9H18F3N5O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
PubChem CID103370108
Molecular FormulaC9H18F3N5O2
Molecular Weight285.27 g/mol
Exact Mass285.14
IUPAC Name1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
SMILESCN(C)C(=O)NCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N5O2/c1-17(2)8(18)15-4-3-14-5-6(7(13)16-19)9(10,11)12/h6,14,19H,3-5H2,1-2H3,(H2,13,16)(H,15,18)
InChIKeyMMZAWXFNAZWORK-UHFFFAOYSA-N
XLogP-0.23
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide
CID 103369639
N-propyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
CID 103369644
2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea
CID 103370109
N-(2-methylpropyl)-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
CID 103370126
N,N-diethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
CID 103370128
1-(3-Amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858941
1-(3-Amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858942
1-(3-Amino-3-hydroxyiminopropyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 104858943
1-(3-Amino-3-hydroxyiminopropyl)-1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858945
1-(2-Amino-2-hydroxyiminoethyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858947
1-(2-Amino-2-hydroxyiminoethyl)-1-propyl-3-(2,2,2-trifluoroethyl)urea
CID 104858948

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea (CID 103370108) is 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea is CN(C)C(=O)NCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea?
The InChIKey is MMZAWXFNAZWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N5O2/c1-17(2)8(18)15-4-3-14-5-6(7(13)16-19)9(10,11)12/h6,14,19H,3-5H2,1-2H3,(H2,13,16)(H,15,18).
What are the key properties of 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea?
1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea has a molecular weight of 285.27 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea is sourced from PubChem (CID 103370108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).