N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine

C18H32F3N3 — CID 167047793

IUPACN-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine
SMILES[H]/N=C(\C=C(\CC)NC(CC)C(CC)C(F)(F)F)N1CCCCC1C
InChIInChI=1S/C18H32F3N3/c1-5-14(12-17(22)24-11-9-8-10-13(24)4)23-16(7-3)15(6-2)18(19,20)21/h12-13,15-16,22-23H,5-11H2,1-4H3/b14-12-,22-17+
InChIKeyADGAJMXCJFXSNZ-SXSXNRLRSA-N
MW347.47 g/mol
LogP5.09
Rot. Bonds7

About N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine

N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine (PubChem CID 167047793) has the molecular formula C18H32F3N3 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine.

Molecular Properties

Compound NameN-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine
PubChem CID167047793
Molecular FormulaC18H32F3N3
Molecular Weight347.47 g/mol
Exact Mass347.25
IUPAC NameN-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine
SMILES[H]/N=C(\C=C(\CC)NC(CC)C(CC)C(F)(F)F)N1CCCCC1C
InChIInChI=1S/C18H32F3N3/c1-5-14(12-17(22)24-11-9-8-10-13(24)4)23-16(7-3)15(6-2)18(19,20)21/h12-13,15-16,22-23H,5-11H2,1-4H3/b14-12-,22-17+
InChIKeyADGAJMXCJFXSNZ-SXSXNRLRSA-N
XLogP5.09
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine?
The IUPAC name of N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine (CID 167047793) is N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine.
What is the SMILES notation for N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine?
The canonical SMILES for N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine is [H]/N=C(\C=C(\CC)NC(CC)C(CC)C(F)(F)F)N1CCCCC1C.
What is the InChIKey of N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine?
The InChIKey is ADGAJMXCJFXSNZ-SXSXNRLRSA-N. The full InChI is InChI=1S/C18H32F3N3/c1-5-14(12-17(22)24-11-9-8-10-13(24)4)23-16(7-3)15(6-2)18(19,20)21/h12-13,15-16,22-23H,5-11H2,1-4H3/b14-12-,22-17+.
What are the key properties of N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine?
N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine has a molecular weight of 347.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-imino-1-(2-methylpiperidin-1-yl)pent-2-en-3-yl]-4-(trifluoromethyl)hexan-3-amine is sourced from PubChem (CID 167047793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).