N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H29F3N4 — CID 109376773

IUPACN'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCC1CC1N/C(=N/CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4/c1-4-6-13-11-14(13)21-15(20-5-2)23-9-7-22(8-10-23)12(3)16(17,18)19/h12-14H,4-11H2,1-3H3,(H,20,21)
InChIKeyPQDWFTPJOLMPMI-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.71
Rot. Bonds5

About N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376773) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376773
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC NameN'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCC1CC1N/C(=N/CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4/c1-4-6-13-11-14(13)21-15(20-5-2)23-9-7-22(8-10-23)12(3)16(17,18)19/h12-14H,4-11H2,1-3H3,(H,20,21)
InChIKeyPQDWFTPJOLMPMI-UHFFFAOYSA-N
XLogP2.71
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376773) is N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCCC1CC1N/C(=N/CC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PQDWFTPJOLMPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-4-6-13-11-14(13)21-15(20-5-2)23-9-7-22(8-10-23)12(3)16(17,18)19/h12-14H,4-11H2,1-3H3,(H,20,21).
What are the key properties of N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 334.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).