N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide

C22H26N6O2 — CID 58842725

IUPACN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)c2ncccc2O)(c2ccccc2)CC1
InChIInChI=1S/C22H26N6O2/c1-24-21(27-15-23)28-17-9-11-22(12-10-17,16-6-3-2-4-7-16)14-26-20(30)19-18(29)8-5-13-25-19/h2-8,13,17,29H,9-12,14H2,1H3,(H,26,30)(H2,24,27,28)
InChIKeyVTPOICJFNCEPFN-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.04
Rot. Bonds5

About N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide (PubChem CID 58842725) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
PubChem CID58842725
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)c2ncccc2O)(c2ccccc2)CC1
InChIInChI=1S/C22H26N6O2/c1-24-21(27-15-23)28-17-9-11-22(12-10-17,16-6-3-2-4-7-16)14-26-20(30)19-18(29)8-5-13-25-19/h2-8,13,17,29H,9-12,14H2,1H3,(H,26,30)(H2,24,27,28)
InChIKeyVTPOICJFNCEPFN-UHFFFAOYSA-N
XLogP2.04
TPSA122.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
CID 58842799
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-(dimethylamino)acetamide
CID 58842423
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide
CID 58842686
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide
CID 58842444
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 58842728
2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
CID 89353808
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
CID 58842600
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-oxo-1,2-dihydroindazole-5-carboxamide
CID 58842547
(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide
CID 58842784
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine;N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,3-dihydro-1-benzofuran-5-carboxylic acid;methane
CID 162153256
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide (CID 58842725) is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide is C/N=C(\NC#N)NC1CCC(CNC(=O)c2ncccc2O)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is VTPOICJFNCEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-24-21(27-15-23)28-17-9-11-22(12-10-17,16-6-3-2-4-7-16)14-26-20(30)19-18(29)8-5-13-25-19/h2-8,13,17,29H,9-12,14H2,1H3,(H,26,30)(H2,24,27,28).
What are the key properties of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide?
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 58842725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).