1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

C24H28N6O2 — CID 83285336

About 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea

1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 83285336) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
• PubChem CID: 83285336
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(N3CCCN(Cc4cccnc4)CC3)nc2)cc1
• InChI: InChI=1S/C24H28N6O2/c1-32-22-8-5-20(6-9-22)27-24(31)28-21-7-10-23(26-17-21)30-13-3-12-29(14-15-30)18-19-4-2-11-25-16-19/h2,4-11,16-17H,3,12-15,18H2,1H3,(H2,27,28,31)
• InChIKey: OPNTYKJMFFIWKJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 83285336) is 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is COc1ccc(NC(=O)Nc2ccc(N3CCCN(Cc4cccnc4)CC3)nc2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The InChIKey is OPNTYKJMFFIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-32-22-8-5-20(6-9-22)27-24(31)28-21-7-10-23(26-17-21)30-13-3-12-29(14-15-30)18-19-4-2-11-25-16-19/h2,4-11,16-17H,3,12-15,18H2,1H3,(H2,27,28,31).

What are the key properties of 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea?

1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 432.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 83285336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).