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

C51H64N10O5 — CID 162153256

About 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

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 (PubChem CID 162153256) has the molecular formula C51H64N10O5 and a molecular weight of 897.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162153256
• Molecular Formula: C51H64N10O5
• Molecular Weight: 897.14 g/mol
• Exact Mass: 896.51
• IUPAC Name: 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
• SMILES: C.C/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1.C/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc3c(c2)CCO3)(c2ccccc2)CC1.O=C(O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H29N5O2.C16H23N5.C9H8O3.CH4/c1-27-24(29-17-26)30-21-9-12-25(13-10-21,20-5-3-2-4-6-20)16-28-23(31)19-7-8-22-18(15-19)11-14-32-22;1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13;10-9(11)7-1-2-8-6(5-7)3-4-12-8;/h2-8,15,21H,9-14,16H2,1H3,(H,28,31)(H2,27,29,30);2-6,14H,7-11,17H2,1H3,(H2,19,20,21);1-2,5H,3-4H2,(H,10,11);1H4
• InChIKey: ZLMLHSDCJIBCPE-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 231.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.14
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1.C/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc3c(c2)CCO3)(c2ccccc2)CC1.O=C(O)c1ccc2c(c1)CCO2.

What is the InChIKey of 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?

The InChIKey is ZLMLHSDCJIBCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C16H23N5.C9H8O3.CH4/c1-27-24(29-17-26)30-21-9-12-25(13-10-21,20-5-3-2-4-6-20)16-28-23(31)19-7-8-22-18(15-19)11-14-32-22;1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13;10-9(11)7-1-2-8-6(5-7)3-4-12-8;/h2-8,15,21H,9-14,16H2,1H3,(H,28,31)(H2,27,29,30);2-6,14H,7-11,17H2,1H3,(H2,19,20,21);1-2,5H,3-4H2,(H,10,11);1H4.

What are the key properties of 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?

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 has a molecular weight of 897.14 g/mol, XLogP of 6.31, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162153256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).