3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate

C29H38N2O5 — CID 68610916

About 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate

3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate (PubChem CID 68610916) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
• PubChem CID: 68610916
• Molecular Formula: C29H38N2O5
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.28
• IUPAC Name: 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
• SMILES: CCCC1CCC(COc2ccc(/C=C/C(=O)OCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C29H38N2O5/c1-2-4-21-5-7-23(8-6-21)20-36-27-12-9-22(10-13-27)11-14-28(32)34-15-3-16-35-29(33)24-17-25(30)19-26(31)18-24/h9-14,17-19,21,23H,2-8,15-16,20,30-31H2,1H3/b14-11+
• InChIKey: PUVLSFGMWCEZJR-SDNWHVSQSA-N
• XLogP: 5.64
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The IUPAC name of 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate (CID 68610916) is 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate.

What is the SMILES notation for 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The canonical SMILES for 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate is CCCC1CCC(COc2ccc(/C=C/C(=O)OCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1.

What is the InChIKey of 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The InChIKey is PUVLSFGMWCEZJR-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-2-4-21-5-7-23(8-6-21)20-36-27-12-9-22(10-13-27)11-14-28(32)34-15-3-16-35-29(33)24-17-25(30)19-26(31)18-24/h9-14,17-19,21,23H,2-8,15-16,20,30-31H2,1H3/b14-11+.

What are the key properties of 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate has a molecular weight of 494.63 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate is sourced from PubChem (CID 68610916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).