1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride

C29H40Cl2N4O2 — CID 69199650

About 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride

1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride (PubChem CID 69199650) has the molecular formula C29H40Cl2N4O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
• PubChem CID: 69199650
• Molecular Formula: C29H40Cl2N4O2
• Molecular Weight: 547.57 g/mol
• Exact Mass: 546.25
• IUPAC Name: 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
• SMILES: CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN)cc1)c1cccc2ccccc12.Cl.Cl
• InChI: InChI=1S/C29H38N4O2.2ClH/c1-23(27-9-4-7-26-6-2-3-8-28(26)27)31-29(34)33(17-5-16-32-18-20-35-21-19-32)22-25-12-10-24(11-13-25)14-15-30;;/h2-4,6-13,23H,5,14-22,30H2,1H3,(H,31,34);2*1H
• InChIKey: GOCVBFCYTKEMFE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride?

The IUPAC name of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride (CID 69199650) is 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride.

What is the SMILES notation for 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride?

The canonical SMILES for 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride is CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN)cc1)c1cccc2ccccc12.Cl.Cl.

What is the InChIKey of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride?

The InChIKey is GOCVBFCYTKEMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2.2ClH/c1-23(27-9-4-7-26-6-2-3-8-28(26)27)31-29(34)33(17-5-16-32-18-20-35-21-19-32)22-25-12-10-24(11-13-25)14-15-30;;/h2-4,6-13,23H,5,14-22,30H2,1H3,(H,31,34);2*1H.

What are the key properties of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride?

1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride has a molecular weight of 547.57 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride is sourced from PubChem (CID 69199650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).