1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea

C32H43N5O2 — CID 71050488

About 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea

1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea (PubChem CID 71050488) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea
• PubChem CID: 71050488
• Molecular Formula: C32H43N5O2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.34
• IUPAC Name: 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea
• SMILES: CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNC2CCNC2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C32H43N5O2/c1-25(30-9-4-7-28-6-2-3-8-31(28)30)35-32(38)37(17-5-16-36-18-20-39-21-19-36)24-27-12-10-26(11-13-27)22-34-29-14-15-33-23-29/h2-4,6-13,25,29,33-34H,5,14-24H2,1H3,(H,35,38)
• InChIKey: KVBHVXDNAFJIDI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea?

The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea (CID 71050488) is 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea.

What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea?

The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea is CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNC2CCNC2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea?

The InChIKey is KVBHVXDNAFJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-25(30-9-4-7-28-6-2-3-8-31(28)30)35-32(38)37(17-5-16-36-18-20-39-21-19-36)24-27-12-10-26(11-13-27)22-34-29-14-15-33-23-29/h2-4,6-13,25,29,33-34H,5,14-24H2,1H3,(H,35,38).

What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea?

1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea has a molecular weight of 529.73 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea is sourced from PubChem (CID 71050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).