3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid

C29H33Cl2N5O4 — CID 57371924

About 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid

3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid (PubChem CID 57371924) has the molecular formula C29H33Cl2N5O4 and a molecular weight of 586.52 g/mol. Its IUPAC name is 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
• PubChem CID: 57371924
• Molecular Formula: C29H33Cl2N5O4
• Molecular Weight: 586.52 g/mol
• Exact Mass: 585.19
• IUPAC Name: 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
• SMILES: O=C(O)N(CC=CC1CCN(CCC(Cn2cnc(Cl)c2Cl)c2ccccc2)CC1)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H33Cl2N5O4/c30-27-28(31)35(21-32-27)20-25(24-6-2-1-3-7-24)14-18-33-16-12-22(13-17-33)5-4-15-34(29(37)38)19-23-8-10-26(11-9-23)36(39)40/h1-11,21-22,25H,12-20H2,(H,37,38)
• InChIKey: FIJWIFFWXNDHAC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 104.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?

The IUPAC name of 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid (CID 57371924) is 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid.

What is the SMILES notation for 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?

The canonical SMILES for 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid is O=C(O)N(CC=CC1CCN(CCC(Cn2cnc(Cl)c2Cl)c2ccccc2)CC1)Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?

The InChIKey is FIJWIFFWXNDHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O4/c30-27-28(31)35(21-32-27)20-25(24-6-2-1-3-7-24)14-18-33-16-12-22(13-17-33)5-4-15-34(29(37)38)19-23-8-10-26(11-9-23)36(39)40/h1-11,21-22,25H,12-20H2,(H,37,38).

What are the key properties of 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid?

3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid has a molecular weight of 586.52 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 57371924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).