methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate

C36H44N2O3 — CID 118367920

About methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate

methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate (PubChem CID 118367920) has the molecular formula C36H44N2O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 118367920
• Molecular Formula: C36H44N2O3
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.34
• IUPAC Name: methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCCCC1c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C36H44N2O3/c1-37(2)31-22-20-28(21-23-31)27-18-16-26(17-19-27)25-38(35(39)29-10-5-4-6-11-29)32-13-9-12-30(24-32)33-14-7-8-15-34(33)36(40)41-3/h9,12-13,16-24,29,33-34H,4-8,10-11,14-15,25H2,1-3H3
• InChIKey: GECGGQXRMDFUGK-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate (CID 118367920) is methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate?

The InChIKey is GECGGQXRMDFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O3/c1-37(2)31-22-20-28(21-23-31)27-18-16-26(17-19-27)25-38(35(39)29-10-5-4-6-11-29)32-13-9-12-30(24-32)33-14-7-8-15-34(33)36(40)41-3/h9,12-13,16-24,29,33-34H,4-8,10-11,14-15,25H2,1-3H3.

What are the key properties of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate?

methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate has a molecular weight of 552.76 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118367920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).