1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea

C29H40N4O2 — CID 5140990

About 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (PubChem CID 5140990) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
• PubChem CID: 5140990
• Molecular Formula: C29H40N4O2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.32
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C29H40N4O2/c1-20(2)23-11-10-12-24(21(3)4)27(23)31-29(35)30-22-13-14-26(32-15-8-9-16-32)25(19-22)28(34)33-17-6-5-7-18-33/h10-14,19-21H,5-9,15-18H2,1-4H3,(H2,30,31,35)
• InChIKey: GEMAAWLYHJOVKG-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (CID 5140990) is 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?

The InChIKey is GEMAAWLYHJOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-20(2)23-11-10-12-24(21(3)4)27(23)31-29(35)30-22-13-14-26(32-15-8-9-16-32)25(19-22)28(34)33-17-6-5-7-18-33/h10-14,19-21H,5-9,15-18H2,1-4H3,(H2,30,31,35).

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?

1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea has a molecular weight of 476.67 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 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-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 5140990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).