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

C21H32N6O — CID 58842444

IUPACN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)C(C)(C)NC)(c2ccccc2)CC1
InChIInChI=1S/C21H32N6O/c1-20(2,24-4)18(28)25-14-21(16-8-6-5-7-9-16)12-10-17(11-13-21)27-19(23-3)26-15-22/h5-9,17,24H,10-14H2,1-4H3,(H,25,28)(H2,23,26,27)
InChIKeyFBMBJCNBHWLSRC-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.63
Rot. Bonds6

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

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide (PubChem CID 58842444) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide
PubChem CID58842444
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)C(C)(C)NC)(c2ccccc2)CC1
InChIInChI=1S/C21H32N6O/c1-20(2,24-4)18(28)25-14-21(16-8-6-5-7-9-16)12-10-17(11-13-21)27-19(23-3)26-15-22/h5-9,17,24H,10-14H2,1-4H3,(H,25,28)(H2,23,26,27)
InChIKeyFBMBJCNBHWLSRC-UHFFFAOYSA-N
XLogP1.63
TPSA101.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methylsulfonylacetamide
CID 58842686
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
CID 58842725
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
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
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
CID 58842799
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
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-methyl-2-(methylamino)propanamide?
The IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide (CID 58842444) is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide.
What is the SMILES notation for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide?
The canonical SMILES for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide is C/N=C(\NC#N)NC1CCC(CNC(=O)C(C)(C)NC)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide?
The InChIKey is FBMBJCNBHWLSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-20(2,24-4)18(28)25-14-21(16-8-6-5-7-9-16)12-10-17(11-13-21)27-19(23-3)26-15-22/h5-9,17,24H,10-14H2,1-4H3,(H,25,28)(H2,23,26,27).
What are the key properties of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide?
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 384.53 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 58842444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).