1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea

C21H21N3O2 — CID 97242459

About 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea (PubChem CID 97242459) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea
• PubChem CID: 97242459
• Molecular Formula: C21H21N3O2
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.16
• IUPAC Name: 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea
• SMILES: C[C@@H](NC(=O)NCc1ccnc2ccccc12)[C@@H]1COc2ccccc21
• InChI: InChI=1S/C21H21N3O2/c1-14(18-13-26-20-9-5-3-7-17(18)20)24-21(25)23-12-15-10-11-22-19-8-4-2-6-16(15)19/h2-11,14,18H,12-13H2,1H3,(H2,23,24,25)/t14-,18+/m1/s1
• InChIKey: QYOTVQMOBHGPKV-KDOFPFPSSA-N
• XLogP: 3.60
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea?

The IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea (CID 97242459) is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea.

What is the SMILES notation for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea?

The canonical SMILES for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea is C[C@@H](NC(=O)NCc1ccnc2ccccc12)[C@@H]1COc2ccccc21.

What is the InChIKey of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea?

The InChIKey is QYOTVQMOBHGPKV-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(18-13-26-20-9-5-3-7-17(18)20)24-21(25)23-12-15-10-11-22-19-8-4-2-6-16(15)19/h2-11,14,18H,12-13H2,1H3,(H2,23,24,25)/t14-,18+/m1/s1.

What are the key properties of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea?

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea has a molecular weight of 347.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(quinolin-4-ylmethyl)urea is sourced from PubChem (CID 97242459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).