N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide

C24H30N6O3 — CID 58842728

IUPACN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc(OC)nc2OC)(c2ccccc2)CC1
InChIInChI=1S/C24H30N6O3/c1-26-23(28-16-25)29-18-11-13-24(14-12-18,17-7-5-4-6-8-17)15-27-21(31)19-9-10-20(32-2)30-22(19)33-3/h4-10,18H,11-15H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyHMGMWOUIPLEQMZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.36
Rot. Bonds7

About N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide (PubChem CID 58842728) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
PubChem CID58842728
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc(OC)nc2OC)(c2ccccc2)CC1
InChIInChI=1S/C24H30N6O3/c1-26-23(28-16-25)29-18-11-13-24(14-12-18,17-7-5-4-6-8-17)15-27-21(31)19-9-10-20(32-2)30-22(19)33-3/h4-10,18H,11-15H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyHMGMWOUIPLEQMZ-UHFFFAOYSA-N
XLogP2.36
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
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]-3-hydroxypyridine-2-carboxamide
CID 58842725
2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
CID 89353808
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-(dimethylamino)acetamide
CID 58842423
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine;N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride
CID 159437217
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
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide?
The IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide (CID 58842728) is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide is C/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc(OC)nc2OC)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide?
The InChIKey is HMGMWOUIPLEQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-26-23(28-16-25)29-18-11-13-24(14-12-18,17-7-5-4-6-8-17)15-27-21(31)19-9-10-20(32-2)30-22(19)33-3/h4-10,18H,11-15H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide?
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide is sourced from PubChem (CID 58842728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).