N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C11H19F3N4O3 — CID 103211509

IUPACN-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN1CCC(NC(=O)COCC(F)(F)F)(C(N)=NO)CC1
InChIInChI=1S/C11H19F3N4O3/c1-18-4-2-10(3-5-18,9(15)17-20)16-8(19)6-21-7-11(12,13)14/h20H,2-7H2,1H3,(H2,15,17)(H,16,19)
InChIKeyWVCUEBKHNGCXJN-UHFFFAOYSA-N
MW312.29 g/mol
LogP-0.11
Rot. Bonds5

About N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103211509) has the molecular formula C11H19F3N4O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103211509
Molecular FormulaC11H19F3N4O3
Molecular Weight312.29 g/mol
Exact Mass312.14
IUPAC NameN-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN1CCC(NC(=O)COCC(F)(F)F)(C(N)=NO)CC1
InChIInChI=1S/C11H19F3N4O3/c1-18-4-2-10(3-5-18,9(15)17-20)16-8(19)6-21-7-11(12,13)14/h20H,2-7H2,1H3,(H2,15,17)(H,16,19)
InChIKeyWVCUEBKHNGCXJN-UHFFFAOYSA-N
XLogP-0.11
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103211509) is N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide is CN1CCC(NC(=O)COCC(F)(F)F)(C(N)=NO)CC1.
What is the InChIKey of N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is WVCUEBKHNGCXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O3/c1-18-4-2-10(3-5-18,9(15)17-20)16-8(19)6-21-7-11(12,13)14/h20H,2-7H2,1H3,(H2,15,17)(H,16,19).
What are the key properties of N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 312.29 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103211509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).