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

C₂₇H₃₁N₅O₄ — CID 156781178

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

Pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781178) has the molecular formula C₂₇H₃₁N₅O₄ and a molecular weight of 489.58 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: Pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
• PubChem CID: 156781178
• Molecular Formula: C₂₇H₃₁N₅O₄
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
• SMILES: O=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCO)CC2)cc1)OCc1cccnc1
• InChI: InChI=1S/C27H31N5O4/c33-17-16-31-12-14-32(15-13-31)25-6-2-1-5-24(25)26(34)30-23-9-7-21(8-10-23)19-29-27(35)36-20-22-4-3-11-28-18-22/h1-11,18,33H,12-17,19-20H2,(H,29,35)(H,30,34)
• InChIKey: WYOGQUUJNMLBBR-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of Pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781178) is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

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

The canonical SMILES for Pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is O=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCO)CC2)cc1)OCc1cccnc1.

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

The InChIKey is WYOGQUUJNMLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c33-17-16-31-12-14-32(15-13-31)25-6-2-1-5-24(25)26(34)30-23-9-7-21(8-10-23)19-29-27(35)36-20-22-4-3-11-28-18-22/h1-11,18,33H,12-17,19-20H2,(H,29,35)(H,30,34).

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

Pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 489.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781178 — identifiers, structure, computed properties (public domain)

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