benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate

C30H35FN2O4 — CID 22046582

About benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate

benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate (PubChem CID 22046582) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate
• PubChem CID: 22046582
• Molecular Formula: C30H35FN2O4
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.26
• IUPAC Name: benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate
• SMILES: C=CCOc1cc(F)cc(CC(N)C(O)CN(Cc2cccc(CC)c2)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C30H35FN2O4/c1-3-13-36-27-16-25(15-26(31)18-27)17-28(32)29(34)20-33(19-24-12-8-11-22(4-2)14-24)30(35)37-21-23-9-6-5-7-10-23/h3,5-12,14-16,18,28-29,34H,1,4,13,17,19-21,32H2,2H3
• InChIKey: NKABDPSKXPMDFG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate?

The IUPAC name of benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate (CID 22046582) is benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate.

What is the SMILES notation for benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate?

The canonical SMILES for benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate is C=CCOc1cc(F)cc(CC(N)C(O)CN(Cc2cccc(CC)c2)C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate?

The InChIKey is NKABDPSKXPMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-3-13-36-27-16-25(15-26(31)18-27)17-28(32)29(34)20-33(19-24-12-8-11-22(4-2)14-24)30(35)37-21-23-9-6-5-7-10-23/h3,5-12,14-16,18,28-29,34H,1,4,13,17,19-21,32H2,2H3.

What are the key properties of benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate?

benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate has a molecular weight of 506.62 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate is sourced from PubChem (CID 22046582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).