1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C34H46N4O3 — CID 3438761

About 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 3438761) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 3438761
• Molecular Formula: C34H46N4O3
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.36
• IUPAC Name: 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CCCCN(Cc1ccco1)c1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1C(=O)N1CCCCC1
• InChI: InChI=1S/C34H46N4O3/c1-6-7-18-38(23-27-13-12-21-41-27)31-17-16-26(22-30(31)33(39)37-19-9-8-10-20-37)35-34(40)36-32-28(24(2)3)14-11-15-29(32)25(4)5/h11-17,21-22,24-25H,6-10,18-20,23H2,1-5H3,(H2,35,36,40)
• InChIKey: ZHYAUGKNQZWHMB-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 3438761) is 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

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

The canonical SMILES for 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCN(Cc1ccco1)c1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1C(=O)N1CCCCC1.

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

The InChIKey is ZHYAUGKNQZWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O3/c1-6-7-18-38(23-27-13-12-21-41-27)31-17-16-26(22-30(31)33(39)37-19-9-8-10-20-37)35-34(40)36-32-28(24(2)3)14-11-15-29(32)25(4)5/h11-17,21-22,24-25H,6-10,18-20,23H2,1-5H3,(H2,35,36,40).

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

1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 558.77 g/mol, XLogP of 8.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 3438761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).