N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

C19H30F2IN5O — CID 109450410

IUPACN-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C19H29F2N5O.HI/c1-4-14(2)24-18(27)7-8-23-19(22-3)26-11-9-25(10-12-26)17-13-15(20)5-6-16(17)21;/h5-6,13-14H,4,7-12H2,1-3H3,(H,22,23)(H,24,27);1H
InChIKeyXIXGTRNBNBBNLQ-UHFFFAOYSA-N
MW509.38 g/mol
LogP2.59
Rot. Bonds6

About N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 109450410) has the molecular formula C19H30F2IN5O and a molecular weight of 509.38 g/mol. Its IUPAC name is N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
PubChem CID109450410
Molecular FormulaC19H30F2IN5O
Molecular Weight509.38 g/mol
Exact Mass509.15
IUPAC NameN-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C19H29F2N5O.HI/c1-4-14(2)24-18(27)7-8-23-19(22-3)26-11-9-25(10-12-26)17-13-15(20)5-6-16(17)21;/h5-6,13-14H,4,7-12H2,1-3H3,(H,22,23)(H,24,27);1H
InChIKeyXIXGTRNBNBBNLQ-UHFFFAOYSA-N
XLogP2.59
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]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-butan-2-yl-3-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111165416
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111208123
3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109451299
3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 109451157
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110960480
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109451611
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (CID 109450410) is N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XIXGTRNBNBBNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O.HI/c1-4-14(2)24-18(27)7-8-23-19(22-3)26-11-9-25(10-12-26)17-13-15(20)5-6-16(17)21;/h5-6,13-14H,4,7-12H2,1-3H3,(H,22,23)(H,24,27);1H.
What are the key properties of N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 509.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109450410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).