3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide

C32H31N5O3 — CID 22949329

About 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide

3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide (PubChem CID 22949329) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
• PubChem CID: 22949329
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
• SMILES: Cc1noc(C(Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)c2cccc(CN)c2)n1
• InChI: InChI=1S/C32H31N5O3/c1-21-34-32(40-37-21)29(18-22-8-3-2-4-9-22)36-31(39)28(35-30(38)27-13-7-10-24(17-27)20-33)19-23-14-15-25-11-5-6-12-26(25)16-23/h2-17,28-29H,18-20,33H2,1H3,(H,35,38)(H,36,39)
• InChIKey: PSEZHZGFJUTCBF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 123.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

The IUPAC name of 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide (CID 22949329) is 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide is Cc1noc(C(Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)c2cccc(CN)c2)n1.

What is the InChIKey of 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

The InChIKey is PSEZHZGFJUTCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-21-34-32(40-37-21)29(18-22-8-3-2-4-9-22)36-31(39)28(35-30(38)27-13-7-10-24(17-27)20-33)19-23-14-15-25-11-5-6-12-26(25)16-23/h2-17,28-29H,18-20,33H2,1H3,(H,35,38)(H,36,39).

What are the key properties of 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide has a molecular weight of 533.63 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 22949329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).