N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H26F3N5 — CID 109378824

IUPACN-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N5/c1-3-23-18(24-13-16-12-15-6-4-5-7-17(15)25-16)27-10-8-26(9-11-27)14(2)19(20,21)22/h4-7,12,14,25H,3,8-11,13H2,1-2H3,(H,23,24)
InChIKeyYTRXZVVSXBALGK-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.20
Rot. Bonds4

About N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378824) has the molecular formula C19H26F3N5 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378824
Molecular FormulaC19H26F3N5
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC NameN-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N5/c1-3-23-18(24-13-16-12-15-6-4-5-7-17(15)25-16)27-10-8-26(9-11-27)14(2)19(20,21)22/h4-7,12,14,25H,3,8-11,13H2,1-2H3,(H,23,24)
InChIKeyYTRXZVVSXBALGK-UHFFFAOYSA-N
XLogP3.20
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.20
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'}

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Related Compounds

N-ethyl-N'-(1H-indol-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955580
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379113
N-ethyl-N'-(1H-indol-2-ylmethyl)-3-methylpiperidine-1-carboximidamide
CID 111145802
N-ethyl-4-(furan-2-carbonyl)-N'-(1H-indol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168658
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379124
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930820
N,2-diethyl-N'-(1H-indol-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486190
1-ethyl-2-(1H-indol-2-ylmethyl)-3-propan-2-ylguanidine
CID 111126946
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376865
3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109378825
N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378335
N-ethyl-N'-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376275

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378824) is N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cc2ccccc2[nH]1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YTRXZVVSXBALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5/c1-3-23-18(24-13-16-12-15-6-4-5-7-17(15)25-16)27-10-8-26(9-11-27)14(2)19(20,21)22/h4-7,12,14,25H,3,8-11,13H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 381.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).