N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H34F3N5O — CID 109377277

IUPACN-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H34F3N5O/c1-3-23-18(24-9-7-11-26-10-6-4-5-8-17(26)28)27-14-12-25(13-15-27)16(2)19(20,21)22/h16H,3-15H2,1-2H3,(H,23,24)
InChIKeyJPUWHNZQGWGDCE-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.31
Rot. Bonds6

About N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377277) has the molecular formula C19H34F3N5O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377277
Molecular FormulaC19H34F3N5O
Molecular Weight405.51 g/mol
Exact Mass405.27
IUPAC NameN-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H34F3N5O/c1-3-23-18(24-9-7-11-26-10-6-4-5-8-17(26)28)27-14-12-25(13-15-27)16(2)19(20,21)22/h16H,3-15H2,1-2H3,(H,23,24)
InChIKeyJPUWHNZQGWGDCE-UHFFFAOYSA-N
XLogP2.31
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377277) is N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCN1CCCCCC1=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JPUWHNZQGWGDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O/c1-3-23-18(24-9-7-11-26-10-6-4-5-8-17(26)28)27-14-12-25(13-15-27)16(2)19(20,21)22/h16H,3-15H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 405.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).