1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride

C20H24ClN5O2 — CID 120893284

About 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride

1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride (PubChem CID 120893284) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride.

Molecular Properties

• Compound Name: 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
• PubChem CID: 120893284
• Molecular Formula: C20H24ClN5O2
• Molecular Weight: 401.90 g/mol
• Exact Mass: 401.16
• IUPAC Name: 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
• SMILES: CC(C)NC(=O)NCc1ccc(-c2nc(-c3ccc(CN)cc3)no2)cc1.Cl
• InChI: InChI=1S/C20H23N5O2.ClH/c1-13(2)23-20(26)22-12-15-5-9-17(10-6-15)19-24-18(25-27-19)16-7-3-14(11-21)4-8-16;/h3-10,13H,11-12,21H2,1-2H3,(H2,22,23,26);1H
• InChIKey: ZPFKVLFWRMJIPT-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 106.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.90
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride?

The IUPAC name of 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride (CID 120893284) is 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride.

What is the SMILES notation for 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride?

The canonical SMILES for 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride is CC(C)NC(=O)NCc1ccc(-c2nc(-c3ccc(CN)cc3)no2)cc1.Cl.

What is the InChIKey of 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride?

The InChIKey is ZPFKVLFWRMJIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.ClH/c1-13(2)23-20(26)22-12-15-5-9-17(10-6-15)19-24-18(25-27-19)16-7-3-14(11-21)4-8-16;/h3-10,13H,11-12,21H2,1-2H3,(H2,22,23,26);1H.

What are the key properties of 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride?

1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride has a molecular weight of 401.90 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride is sourced from PubChem (CID 120893284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).