N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide

C19H27N5O3S — CID 58842686

IUPACN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)CS(C)(=O)=O)(c2ccccc2)CC1
InChIInChI=1S/C19H27N5O3S/c1-21-18(23-14-20)24-16-8-10-19(11-9-16,15-6-4-3-5-7-15)13-22-17(25)12-28(2,26)27/h3-7,16H,8-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeySVPPAUOLWONRFN-UHFFFAOYSA-N
MW405.52 g/mol
LogP0.67
Rot. Bonds6

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

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide (PubChem CID 58842686) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide
PubChem CID58842686
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)CS(C)(=O)=O)(c2ccccc2)CC1
InChIInChI=1S/C19H27N5O3S/c1-21-18(23-14-20)24-16-8-10-19(11-9-16,15-6-4-3-5-7-15)13-22-17(25)12-28(2,26)27/h3-7,16H,8-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeySVPPAUOLWONRFN-UHFFFAOYSA-N
XLogP0.67
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 50.67
H-Bond Donors ≤ 53
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

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-methyl-2-(methylamino)propanamide
CID 58842444
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
CID 58842725
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
CID 58842600
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]-2,6-dimethoxypyridine-3-carboxamide
CID 58842728
(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide
CID 58842784
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-oxo-1,2-dihydroindazole-5-carboxamide
CID 58842547
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
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
CID 58842799
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide (CID 58842686) is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide is C/N=C(\NC#N)NC1CCC(CNC(=O)CS(C)(=O)=O)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide?
The InChIKey is SVPPAUOLWONRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-21-18(23-14-20)24-16-8-10-19(11-9-16,15-6-4-3-5-7-15)13-22-17(25)12-28(2,26)27/h3-7,16H,8-13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide?
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide has a molecular weight of 405.52 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 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]-2-methylsulfonylacetamide is sourced from PubChem (CID 58842686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).