Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C₂₈H₃₄N₆O₄ — CID 156781196

About Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781196) has the molecular formula C₂₈H₃₄N₆O₄ and a molecular weight of 518.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
• PubChem CID: 156781196
• Molecular Formula: C₂₈H₃₄N₆O₄
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
• SMILES: COCCN1CCN(c2ccc(N)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
• InChI: InChI=1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)
• InChIKey: YNEHDLYTCXJMDF-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

The IUPAC name of Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781196) is pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2ccc(N)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.

What is the InChIKey of Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

The InChIKey is YNEHDLYTCXJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35).

What are the key properties of Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781196 — identifiers, structure, computed properties (public domain)

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