2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid

C31H37N3O3 — CID 126696420

About 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid

2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid (PubChem CID 126696420) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid
• PubChem CID: 126696420
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid
• SMILES: CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(N(C)CC(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C31H37N3O3/c1-32(2)27-18-16-25(17-19-27)24-14-12-23(13-15-24)21-34(31(37)26-8-5-4-6-9-26)29-11-7-10-28(20-29)33(3)22-30(35)36/h7,10-20,26H,4-6,8-9,21-22H2,1-3H3,(H,35,36)
• InChIKey: FMMZMZNLYFFBAQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid?

The IUPAC name of 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid (CID 126696420) is 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid.

What is the SMILES notation for 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid?

The canonical SMILES for 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(N(C)CC(=O)O)c3)cc2)cc1.

What is the InChIKey of 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid?

The InChIKey is FMMZMZNLYFFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-32(2)27-18-16-25(17-19-27)24-14-12-23(13-15-24)21-34(31(37)26-8-5-4-6-9-26)29-11-7-10-28(20-29)33(3)22-30(35)36/h7,10-20,26H,4-6,8-9,21-22H2,1-3H3,(H,35,36).

What are the key properties of 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid?

2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid has a molecular weight of 499.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid is sourced from PubChem (CID 126696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).