methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid

C28H33N3O7 — CID 23512377

About methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid

methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid (PubChem CID 23512377) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid.

Molecular Properties

• Compound Name: methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
• PubChem CID: 23512377
• Molecular Formula: C28H33N3O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
• SMILES: CN.COc1cc(CC(=O)CCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H28N2O7.CH5N/c1-17-6-4-5-7-21(17)28-27(33)29-22-10-8-18(15-24(22)34-2)14-20(30)12-13-36-23-11-9-19(26(31)32)16-25(23)35-3;1-2/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)(H2,28,29,33);2H2,1H3
• InChIKey: CIXAHEORXMSINP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?

The IUPAC name of methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid (CID 23512377) is methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid.

What is the SMILES notation for methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?

The canonical SMILES for methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid is CN.COc1cc(CC(=O)CCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?

The InChIKey is CIXAHEORXMSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7.CH5N/c1-17-6-4-5-7-21(17)28-27(33)29-22-10-8-18(15-24(22)34-2)14-20(30)12-13-36-23-11-9-19(26(31)32)16-25(23)35-3;1-2/h4-11,15-16H,12-14H2,1-3H3,(H,31,32)(H2,28,29,33);2H2,1H3.

What are the key properties of methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid?

methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid has a molecular weight of 523.59 g/mol, XLogP of 4.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid is sourced from PubChem (CID 23512377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).