1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea

C18H25N3O4 — CID 94030533

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94030533) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

• Compound Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea
• PubChem CID: 94030533
• Molecular Formula: C18H25N3O4
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.18
• IUPAC Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea
• SMILES: CCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H25N3O4/c1-2-21(18(23)20-14-7-5-6-10-19-17(14)22)11-13-12-24-15-8-3-4-9-16(15)25-13/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,19,22)(H,20,23)/t13-,14-/m0/s1
• InChIKey: JTGZLURJGWDEQP-KBPBESRZSA-N
• XLogP: 1.53
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea?

The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94030533) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea.

What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea?

The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea is CCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@H]1CCCCNC1=O.

What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea?

The InChIKey is JTGZLURJGWDEQP-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-21(18(23)20-14-7-5-6-10-19-17(14)22)11-13-12-24-15-8-3-4-9-16(15)25-13/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,19,22)(H,20,23)/t13-,14-/m0/s1.

What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea?

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 347.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94030533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).