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

C23H28N4O — CID 111263131

IUPACN-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)N2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C23H28N4O/c1-3-25-22(28)21-11-7-8-18(16-21)17-26-23(24-2)27-14-12-20(13-15-27)19-9-5-4-6-10-19/h4-12,16H,3,13-15,17H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyJFBPAKBXRCRCCY-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.30
Rot. Bonds5

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

N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide (PubChem CID 111263131) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
PubChem CID111263131
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)N2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C23H28N4O/c1-3-25-22(28)21-11-7-8-18(16-21)17-26-23(24-2)27-14-12-20(13-15-27)19-9-5-4-6-10-19/h4-12,16H,3,13-15,17H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyJFBPAKBXRCRCCY-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.30
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'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111263425
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263541
N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263113
N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263264
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111263791
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263966
N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263779

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide (CID 111263131) is N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N\C)N2CC=C(c3ccccc3)CC2)c1.
What is the InChIKey of N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide?
The InChIKey is JFBPAKBXRCRCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-3-25-22(28)21-11-7-8-18(16-21)17-26-23(24-2)27-14-12-20(13-15-27)19-9-5-4-6-10-19/h4-12,16H,3,13-15,17H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide has a molecular weight of 376.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111263131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).