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

C56H78ClN11O6 — CID 159437217

About 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

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 (PubChem CID 159437217) has the molecular formula C56H78ClN11O6 and a molecular weight of 1036.76 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]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159437217
• Molecular Formula: C56H78ClN11O6
• Molecular Weight: 1036.76 g/mol
• Exact Mass: 1035.58
• IUPAC Name: 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
• SMILES: C/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1.C/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc(OC)cc2OC)(c2ccccc2)CC1.CCN(CC)CC.COc1ccc(C(=O)Cl)c(OC)c1
• InChI: InChI=1S/C25H31N5O3.C16H23N5.C9H9ClO3.C6H15N/c1-27-24(29-17-26)30-19-11-13-25(14-12-19,18-7-5-4-6-8-18)16-28-23(31)21-10-9-20(32-2)15-22(21)33-3;1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13;1-12-6-3-4-7(9(10)11)8(5-6)13-2;1-4-7(5-2)6-3/h4-10,15,19H,11-14,16H2,1-3H3,(H,28,31)(H2,27,29,30);2-6,14H,7-11,17H2,1H3,(H2,19,20,21);3-5H,1-2H3;4-6H2,1-3H3
• InChIKey: LRSNVYZMOCUUER-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 232.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.76
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride?

The IUPAC name of 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) is 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.

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]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride?

The canonical SMILES for 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 is C/N=C(\NC#N)NC1CCC(CN)(c2ccccc2)CC1.C/N=C(\NC#N)NC1CCC(CNC(=O)c2ccc(OC)cc2OC)(c2ccccc2)CC1.CCN(CC)CC.COc1ccc(C(=O)Cl)c(OC)c1.

What is the InChIKey of 1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine;N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride?

The InChIKey is LRSNVYZMOCUUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.C16H23N5.C9H9ClO3.C6H15N/c1-27-24(29-17-26)30-19-11-13-25(14-12-19,18-7-5-4-6-8-18)16-28-23(31)21-10-9-20(32-2)15-22(21)33-3;1-19-15(20-12-18)21-14-7-9-16(11-17,10-8-14)13-5-3-2-4-6-13;1-12-6-3-4-7(9(10)11)8(5-6)13-2;1-4-7(5-2)6-3/h4-10,15,19H,11-14,16H2,1-3H3,(H,28,31)(H2,27,29,30);2-6,14H,7-11,17H2,1H3,(H2,19,20,21);3-5H,1-2H3;4-6H2,1-3H3.

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]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride?

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 has a molecular weight of 1036.76 g/mol, XLogP of 7.86, 16 rotatable bonds, 6 hydrogen bond donors, and 12 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]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride is sourced from PubChem (CID 159437217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).