1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane

C27H39N3O3 — CID 156825215

About 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane

1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane (PubChem CID 156825215) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane
• PubChem CID: 156825215
• Molecular Formula: C27H39N3O3
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.30
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane
• SMILES: CCC.CCCC1(C)CN(C(=O)Cc2ccc(NC(=O)NCc3ccc(OC)cc3)cc2)C1
• InChI: InChI=1S/C24H31N3O3.C3H8/c1-4-13-24(2)16-27(17-24)22(28)14-18-5-9-20(10-6-18)26-23(29)25-15-19-7-11-21(30-3)12-8-19;1-3-2/h5-12H,4,13-17H2,1-3H3,(H2,25,26,29);3H2,1-2H3
• InChIKey: GNZRWJCKLSNMCS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane (CID 156825215) is 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane is CCC.CCCC1(C)CN(C(=O)Cc2ccc(NC(=O)NCc3ccc(OC)cc3)cc2)C1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane?

The InChIKey is GNZRWJCKLSNMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C3H8/c1-4-13-24(2)16-27(17-24)22(28)14-18-5-9-20(10-6-18)26-23(29)25-15-19-7-11-21(30-3)12-8-19;1-3-2/h5-12H,4,13-17H2,1-3H3,(H2,25,26,29);3H2,1-2H3.

What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane?

1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane has a molecular weight of 453.63 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane is sourced from PubChem (CID 156825215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).