N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide

C20H31IN4O — CID 111264064

IUPACN-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O.HI/c1-4-16(2)23-19(25)10-13-22-20(21-3)24-14-11-18(12-15-24)17-8-6-5-7-9-17;/h5-9,11,16H,4,10,12-15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyRTXSKGFIFMGXKN-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.27
Rot. Bonds6

About N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111264064) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111264064
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC NameN-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O.HI/c1-4-16(2)23-19(25)10-13-22-20(21-3)24-14-11-18(12-15-24)17-8-6-5-7-9-17;/h5-9,11,16H,4,10,12-15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyRTXSKGFIFMGXKN-UHFFFAOYSA-N
XLogP3.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110960480
N-(2-methoxyethyl)-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111263224
N-[7-(dimethylamino)heptyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263288
N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362
N-[2-(benzenesulfonamido)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263909
N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111208123
N'-methyl-4-phenyl-N-(2-thiophen-2-ylethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263738
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263120
N-cyclohexyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131285
3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109414472
N-[4-(2-methoxyethoxy)butyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263345

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide (CID 111264064) is N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is RTXSKGFIFMGXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-4-16(2)23-19(25)10-13-22-20(21-3)24-14-11-18(12-15-24)17-8-6-5-7-9-17;/h5-9,11,16H,4,10,12-15H2,1-3H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111264064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).