1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea

C22H30N4O2 — CID 126431701

About 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea

1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 126431701) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 126431701
• Molecular Formula: C22H30N4O2
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.24
• IUPAC Name: 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea
• SMILES: CC(C)N1CC[C@H](CNC(=O)N(Cc2ccc(O)cc2)Cc2cccnc2)C1
• InChI: InChI=1S/C22H30N4O2/c1-17(2)25-11-9-20(15-25)13-24-22(28)26(16-19-4-3-10-23-12-19)14-18-5-7-21(27)8-6-18/h3-8,10,12,17,20,27H,9,11,13-16H2,1-2H3,(H,24,28)/t20-/m1/s1
• InChIKey: YNZHRLTZKLISKR-HXUWFJFHSA-N
• XLogP: 3.23
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea (CID 126431701) is 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea is CC(C)N1CC[C@H](CNC(=O)N(Cc2ccc(O)cc2)Cc2cccnc2)C1.

What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea?

The InChIKey is YNZHRLTZKLISKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(2)25-11-9-20(15-25)13-24-22(28)26(16-19-4-3-10-23-12-19)14-18-5-7-21(27)8-6-18/h3-8,10,12,17,20,27H,9,11,13-16H2,1-2H3,(H,24,28)/t20-/m1/s1.

What are the key properties of 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea?

1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 382.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 126431701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).