1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine

C16H23N5 — CID 58842600

IUPAC1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1
InChIInChI=1S/C16H23N5/c1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13/h2-6,14H,7-11,17H2,1H3,(H2,19,20,21)
InChIKeyLJNDCDQLTLIAFY-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine

1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine (PubChem CID 58842600) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
PubChem CID58842600
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1
InChIInChI=1S/C16H23N5/c1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13/h2-6,14H,7-11,17H2,1H3,(H2,19,20,21)
InChIKeyLJNDCDQLTLIAFY-UHFFFAOYSA-N
XLogP1.47
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-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;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-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;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]-2,6-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
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
CID 58842799

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine (CID 58842600) is 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine?
The InChIKey is LJNDCDQLTLIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13/h2-6,14H,7-11,17H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine?
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine has a molecular weight of 285.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 58842600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).