N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide

C29H33FN4O4 — CID 155379121

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide (PubChem CID 155379121) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide
• PubChem CID: 155379121
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(N)=O)CCO4)c3C)c2C)cc(F)c1CN
• InChI: InChI=1S/C29H33FN4O4/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)33-29(36)27-15-34(10-11-38-27)16-28(32)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H2,32,35)(H,33,36)
• InChIKey: CSPCOANNUVXZMR-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 119.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?

The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide (CID 155379121) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide.

What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?

The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(N)=O)CCO4)c3C)c2C)cc(F)c1CN.

What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?

The InChIKey is CSPCOANNUVXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)33-29(36)27-15-34(10-11-38-27)16-28(32)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H2,32,35)(H,33,36).

What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide is sourced from PubChem (CID 155379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).