1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride

C19H30ClFN4O2 — CID 120805768

About 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride

1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride (PubChem CID 120805768) has the molecular formula C19H30ClFN4O2 and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
• PubChem CID: 120805768
• Molecular Formula: C19H30ClFN4O2
• Molecular Weight: 400.93 g/mol
• Exact Mass: 400.20
• IUPAC Name: 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
• SMILES: CC(C)C(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(C)(CN)C1.Cl
• InChI: InChI=1S/C19H29FN4O2.ClH/c1-13(2)16(17(25)24-9-8-19(3,11-21)12-24)23-18(26)22-10-14-4-6-15(20)7-5-14;/h4-7,13,16H,8-12,21H2,1-3H3,(H2,22,23,26);1H
• InChIKey: UESRELVEVRPGQV-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.93
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride?

The IUPAC name of 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride (CID 120805768) is 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride.

What is the SMILES notation for 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride?

The canonical SMILES for 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride is CC(C)C(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(C)(CN)C1.Cl.

What is the InChIKey of 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride?

The InChIKey is UESRELVEVRPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2.ClH/c1-13(2)16(17(25)24-9-8-19(3,11-21)12-24)23-18(26)22-10-14-4-6-15(20)7-5-14;/h4-7,13,16H,8-12,21H2,1-3H3,(H2,22,23,26);1H.

What are the key properties of 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride?

1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride is sourced from PubChem (CID 120805768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).