N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C23H32N6O — CID 109459126

IUPACN-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H32N6O/c1-18-15-21(10-14-29(18)17-19-7-4-3-5-8-19)28-23(24-2)27-13-12-26-22(30)20-9-6-11-25-16-20/h3-9,11,16,18,21H,10,12-15,17H2,1-2H3,(H,26,30)(H2,24,27,28)
InChIKeyBYAYQCMCDYFDIY-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.03
Rot. Bonds7

About N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 109459126) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID109459126
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C23H32N6O/c1-18-15-21(10-14-29(18)17-19-7-4-3-5-8-19)28-23(24-2)27-13-12-26-22(30)20-9-6-11-25-16-20/h3-9,11,16,18,21H,10,12-15,17H2,1-2H3,(H,26,30)(H2,24,27,28)
InChIKeyBYAYQCMCDYFDIY-UHFFFAOYSA-N
XLogP2.03
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide 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

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 109457334
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 109457349
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 109459126) is N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is BYAYQCMCDYFDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-18-15-21(10-14-29(18)17-19-7-4-3-5-8-19)28-23(24-2)27-13-12-26-22(30)20-9-6-11-25-16-20/h3-9,11,16,18,21H,10,12-15,17H2,1-2H3,(H,26,30)(H2,24,27,28).
What are the key properties of N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 109459126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).