1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea

C25H27N5O3 — CID 58867084

About 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea

1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea (PubChem CID 58867084) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea
• PubChem CID: 58867084
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea
• SMILES: CN(C)C1CCN(c2ccc(NC(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)cc2)C1
• InChI: InChI=1S/C25H27N5O3/c1-28(2)22-15-16-29(17-22)21-13-11-20(12-14-21)27-25(31)26-19-9-7-18(8-10-19)23-5-3-4-6-24(23)30(32)33/h3-14,22H,15-17H2,1-2H3,(H2,26,27,31)
• InChIKey: WREPYOMBCOQQJL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 90.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea?

The IUPAC name of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea (CID 58867084) is 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea.

What is the SMILES notation for 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea?

The canonical SMILES for 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea is CN(C)C1CCN(c2ccc(NC(=O)Nc3ccc(-c4ccccc4[N+](=O)[O-])cc3)cc2)C1.

What is the InChIKey of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea?

The InChIKey is WREPYOMBCOQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-28(2)22-15-16-29(17-22)21-13-11-20(12-14-21)27-25(31)26-19-9-7-18(8-10-19)23-5-3-4-6-24(23)30(32)33/h3-14,22H,15-17H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea?

1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea has a molecular weight of 445.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea is sourced from PubChem (CID 58867084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).