N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine

C27H31N5O5 — CID 66912138

About N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine

N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 66912138) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
• PubChem CID: 66912138
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
• SMILES: CCOc1cc(CN2CCC(Nc3nc4c([N+](=O)[O-])cccc4o3)CC2)cc(OCC)c1-n1cccc1
• InChI: InChI=1S/C27H31N5O5/c1-3-35-23-16-19(17-24(36-4-2)26(23)31-12-5-6-13-31)18-30-14-10-20(11-15-30)28-27-29-25-21(32(33)34)8-7-9-22(25)37-27/h5-9,12-13,16-17,20H,3-4,10-11,14-15,18H2,1-2H3,(H,28,29)
• InChIKey: KPXGNKJTBAGMKO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 107.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine?

The IUPAC name of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine (CID 66912138) is N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4c([N+](=O)[O-])cccc4o3)CC2)cc(OCC)c1-n1cccc1.

What is the InChIKey of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine?

The InChIKey is KPXGNKJTBAGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-3-35-23-16-19(17-24(36-4-2)26(23)31-12-5-6-13-31)18-30-14-10-20(11-15-30)28-27-29-25-21(32(33)34)8-7-9-22(25)37-27/h5-9,12-13,16-17,20H,3-4,10-11,14-15,18H2,1-2H3,(H,28,29).

What are the key properties of N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine?

N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 505.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 66912138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).