N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

C20H31F3IN5O — CID 109378987

IUPACN-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C20H30F3N5O.HI/c1-16(20(21,22)23)27-11-13-28(14-12-27)19(24-2)25-10-9-18(29)26(3)15-17-7-5-4-6-8-17;/h4-8,16H,9-15H2,1-3H3,(H,24,25);1H
InChIKeyHHIAZAAMGBBHLV-UHFFFAOYSA-N
MW541.40 g/mol
LogP2.80
Rot. Bonds6

About N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 109378987) has the molecular formula C20H31F3IN5O and a molecular weight of 541.40 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
PubChem CID109378987
Molecular FormulaC20H31F3IN5O
Molecular Weight541.40 g/mol
Exact Mass541.15
IUPAC NameN-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C20H30F3N5O.HI/c1-16(20(21,22)23)27-11-13-28(14-12-27)19(24-2)25-10-9-18(29)26(3)15-17-7-5-4-6-8-17;/h4-8,16H,9-15H2,1-3H3,(H,24,25);1H
InChIKeyHHIAZAAMGBBHLV-UHFFFAOYSA-N
XLogP2.80
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109378413
N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111242850
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378174
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]benzamide
CID 109378990
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-methylpropanamide
CID 111959325
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378910
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111930887
N'-methyl-N-[3-(2-phenylethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379268
N-[2-(3-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378637
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378218
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378113

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (CID 109378987) is N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is HHIAZAAMGBBHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O.HI/c1-16(20(21,22)23)27-11-13-28(14-12-27)19(24-2)25-10-9-18(29)26(3)15-17-7-5-4-6-8-17;/h4-8,16H,9-15H2,1-3H3,(H,24,25);1H.
What are the key properties of N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 541.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109378987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).