N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide

C21H25N5O — CID 111263791

IUPACN-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N5O/c1-22-21(25-13-12-24-20(27)19-8-5-11-23-16-19)26-14-9-18(10-15-26)17-6-3-2-4-7-17/h2-9,11,16H,10,12-15H2,1H3,(H,22,25)(H,24,27)
InChIKeyZWHMGLFPIODPNA-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.18
Rot. Bonds5

About N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111263791) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111263791
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N5O/c1-22-21(25-13-12-24-20(27)19-8-5-11-23-16-19)26-14-9-18(10-15-26)17-6-3-2-4-7-17/h2-9,11,16H,10,12-15H2,1H3,(H,22,25)(H,24,27)
InChIKeyZWHMGLFPIODPNA-UHFFFAOYSA-N
XLogP2.18
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119131288
N-[2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111263280
N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109427802
N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111146016
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131238
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109378687
N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111263131
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111264045
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N'-methyl-4-phenyl-N-(2-thiophen-2-ylethyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263738
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111264064

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111263791) is N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is ZWHMGLFPIODPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-22-21(25-13-12-24-20(27)19-8-5-11-23-16-19)26-14-9-18(10-15-26)17-6-3-2-4-7-17/h2-9,11,16H,10,12-15H2,1H3,(H,22,25)(H,24,27).
What are the key properties of N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 363.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111263791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).