1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea

C27H34N4O — CID 67941917

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea (PubChem CID 67941917) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea
• PubChem CID: 67941917
• Molecular Formula: C27H34N4O
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H34N4O/c1-19(2)23-13-8-14-24(20(3)4)26(23)31-27(32)30-18-25(22-11-6-5-7-12-22)29-17-21-10-9-15-28-16-21/h5-16,19-20,25,29H,17-18H2,1-4H3,(H2,30,31,32)/t25-/m0/s1
• InChIKey: XXQAELFWFGIAAW-VWLOTQADSA-N
• XLogP: 5.98
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea (CID 67941917) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccnc1)c1ccccc1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea?

The InChIKey is XXQAELFWFGIAAW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O/c1-19(2)23-13-8-14-24(20(3)4)26(23)31-27(32)30-18-25(22-11-6-5-7-12-22)29-17-21-10-9-15-28-16-21/h5-16,19-20,25,29H,17-18H2,1-4H3,(H2,30,31,32)/t25-/m0/s1.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea?

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea has a molecular weight of 430.60 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea is sourced from PubChem (CID 67941917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).