N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide

C34H34ClN5O4 — CID 5100342

About N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide

N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide (PubChem CID 5100342) has the molecular formula C34H34ClN5O4 and a molecular weight of 612.13 g/mol. Its IUPAC name is N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
• PubChem CID: 5100342
• Molecular Formula: C34H34ClN5O4
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.23
• IUPAC Name: N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
• SMILES: COc1ccccc1N1CCN(Cc2ccc(C(=O)NN=Cc3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)cc2)CC1
• InChI: InChI=1S/C34H34ClN5O4/c1-43-32-8-3-2-7-31(32)40-19-17-39(18-20-40)23-26-9-13-27(14-10-26)34(42)38-36-22-25-11-15-30(16-12-25)44-24-33(41)37-29-6-4-5-28(35)21-29/h2-16,21-22H,17-20,23-24H2,1H3,(H,37,41)(H,38,42)
• InChIKey: HQORQKWJJULMIS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide (CID 5100342) is N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide is COc1ccccc1N1CCN(Cc2ccc(C(=O)NN=Cc3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)cc2)CC1.

What is the InChIKey of N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

The InChIKey is HQORQKWJJULMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O4/c1-43-32-8-3-2-7-31(32)40-19-17-39(18-20-40)23-26-9-13-27(14-10-26)34(42)38-36-22-25-11-15-30(16-12-25)44-24-33(41)37-29-6-4-5-28(35)21-29/h2-16,21-22H,17-20,23-24H2,1H3,(H,37,41)(H,38,42).

What are the key properties of N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 612.13 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 5100342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).