1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea

C31H37BrN2O2 — CID 170319733

About 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea

1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea (PubChem CID 170319733) has the molecular formula C31H37BrN2O2 and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea
• PubChem CID: 170319733
• Molecular Formula: C31H37BrN2O2
• Molecular Weight: 549.55 g/mol
• Exact Mass: 548.20
• IUPAC Name: 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea
• SMILES: COc1ccc(CNC(=O)NC2CC3(CC(Cc4cccc(C)c4)C3)C2)cc1.Cc1cccc(Br)c1
• InChI: InChI=1S/C24H30N2O2.C7H7Br/c1-17-4-3-5-19(10-17)11-20-12-24(13-20)14-21(15-24)26-23(27)25-16-18-6-8-22(28-2)9-7-18;1-6-3-2-4-7(8)5-6/h3-10,20-21H,11-16H2,1-2H3,(H2,25,26,27);2-5H,1H3
• InChIKey: KQCZMUGHSSHRJI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea?

The IUPAC name of 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea (CID 170319733) is 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea.

What is the SMILES notation for 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea?

The canonical SMILES for 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea is COc1ccc(CNC(=O)NC2CC3(CC(Cc4cccc(C)c4)C3)C2)cc1.Cc1cccc(Br)c1.

What is the InChIKey of 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea?

The InChIKey is KQCZMUGHSSHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C7H7Br/c1-17-4-3-5-19(10-17)11-20-12-24(13-20)14-21(15-24)26-23(27)25-16-18-6-8-22(28-2)9-7-18;1-6-3-2-4-7(8)5-6/h3-10,20-21H,11-16H2,1-2H3,(H2,25,26,27);2-5H,1H3.

What are the key properties of 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea?

1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea has a molecular weight of 549.55 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea is sourced from PubChem (CID 170319733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).