3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea

C22H28N2O5 — CID 95783921

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea

3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea (PubChem CID 95783921) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea
• PubChem CID: 95783921
• Molecular Formula: C22H28N2O5
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.20
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea
• SMILES: Cc1cccc(OC[C@@H](O)CN(C(=O)NCc2ccc3c(c2)OCO3)C(C)C)c1
• InChI: InChI=1S/C22H28N2O5/c1-15(2)24(12-18(25)13-27-19-6-4-5-16(3)9-19)22(26)23-11-17-7-8-20-21(10-17)29-14-28-20/h4-10,15,18,25H,11-14H2,1-3H3,(H,23,26)/t18-/m0/s1
• InChIKey: VBDVOWRXNDRJTA-SFHVURJKSA-N
• XLogP: 3.08
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea (CID 95783921) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea is Cc1cccc(OC[C@@H](O)CN(C(=O)NCc2ccc3c(c2)OCO3)C(C)C)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea?

The InChIKey is VBDVOWRXNDRJTA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15(2)24(12-18(25)13-27-19-6-4-5-16(3)9-19)22(26)23-11-17-7-8-20-21(10-17)29-14-28-20/h4-10,15,18,25H,11-14H2,1-3H3,(H,23,26)/t18-/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea?

3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea has a molecular weight of 400.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea is sourced from PubChem (CID 95783921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).