1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

C20H23N3O3 — CID 126433682

About 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 126433682) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• PubChem CID: 126433682
• Molecular Formula: C20H23N3O3
• Molecular Weight: 353.42 g/mol
• Exact Mass: 353.17
• IUPAC Name: 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• SMILES: Cc1ccnc([C@H](NC(=O)Nc2cc3c(cc2C)OCCO3)C2CC2)c1
• InChI: InChI=1S/C20H23N3O3/c1-12-5-6-21-16(9-12)19(14-3-4-14)23-20(24)22-15-11-18-17(10-13(15)2)25-7-8-26-18/h5-6,9-11,14,19H,3-4,7-8H2,1-2H3,(H2,22,23,24)/t19-/m1/s1
• InChIKey: UFLOILRHOURHDZ-LJQANCHMSA-N
• XLogP: 3.74
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.42
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

The IUPAC name of 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 126433682) is 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea.

What is the SMILES notation for 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

The canonical SMILES for 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea is Cc1ccnc([C@H](NC(=O)Nc2cc3c(cc2C)OCCO3)C2CC2)c1.

What is the InChIKey of 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

The InChIKey is UFLOILRHOURHDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-5-6-21-16(9-12)19(14-3-4-14)23-20(24)22-15-11-18-17(10-13(15)2)25-7-8-26-18/h5-6,9-11,14,19H,3-4,7-8H2,1-2H3,(H2,22,23,24)/t19-/m1/s1.

What are the key properties of 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea?

1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 353.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 126433682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).