3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid

C28H36N2O5 — CID 91434731

About 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid

3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (PubChem CID 91434731) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
• PubChem CID: 91434731
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
• SMILES: CCCC1CCC(COc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)CC1
• InChI: InChI=1S/C28H36N2O5/c1-2-3-19-4-6-21(7-5-19)18-35-23-11-8-20(9-12-23)10-13-27(31)34-15-14-24-25(28(32)33)16-22(29)17-26(24)30/h8-13,16-17,19,21H,2-7,14-15,18,29-30H2,1H3,(H,32,33)
• InChIKey: FHCPQEGKNIJNKP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The IUPAC name of 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (CID 91434731) is 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is CCCC1CCC(COc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)CC1.

What is the InChIKey of 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

The InChIKey is FHCPQEGKNIJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-2-3-19-4-6-21(7-5-19)18-35-23-11-8-20(9-12-23)10-13-27(31)34-15-14-24-25(28(32)33)16-22(29)17-26(24)30/h8-13,16-17,19,21H,2-7,14-15,18,29-30H2,1H3,(H,32,33).

What are the key properties of 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?

3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is sourced from PubChem (CID 91434731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).