N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C30H30ClN5O5 — CID 43914829

About N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43914829) has the molecular formula C30H30ClN5O5 and a molecular weight of 576.05 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43914829
• Molecular Formula: C30H30ClN5O5
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.19
• IUPAC Name: N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: O=C(Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H30ClN5O5/c31-24-8-10-26(33-12-14-35(15-13-33)29(37)11-6-22-4-2-1-3-5-22)25(21-24)32-30(38)23-7-9-27(28(20-23)36(39)40)34-16-18-41-19-17-34/h1-11,20-21H,12-19H2,(H,32,38)/b11-6+
• InChIKey: NEHUVMKKKBSDTF-IZZDOVSWSA-N
• XLogP: 4.70
• TPSA: 108.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 43914829) is N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is NEHUVMKKKBSDTF-IZZDOVSWSA-N. The full InChI is InChI=1S/C30H30ClN5O5/c31-24-8-10-26(33-12-14-35(15-13-33)29(37)11-6-22-4-2-1-3-5-22)25(21-24)32-30(38)23-7-9-27(28(20-23)36(39)40)34-16-18-41-19-17-34/h1-11,20-21H,12-19H2,(H,32,38)/b11-6+.

What are the key properties of N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 576.05 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43914829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).