benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea

C32H45N5O5 — CID 142033172

About benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea

benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea (PubChem CID 142033172) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea.

Molecular Properties

• Compound Name: benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea
• PubChem CID: 142033172
• Molecular Formula: C32H45N5O5
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea
• SMILES: CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CCC(NC3CC(C)OC3=O)C2)CC1.c1ccccc1
• InChI: InChI=1S/C26H39N5O5.C6H6/c1-3-30(26(33)27-16-19-5-8-23(9-6-19)31(34)35)22-10-12-29(13-11-22)17-20-4-7-21(15-20)28-24-14-18(2)36-25(24)32;1-2-4-6-5-3-1/h5-6,8-9,18,20-22,24,28H,3-4,7,10-17H2,1-2H3,(H,27,33);1-6H
• InChIKey: NJJHFERHWLWWSV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea?

The IUPAC name of benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea (CID 142033172) is benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea.

What is the SMILES notation for benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea?

The canonical SMILES for benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea is CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CCC(NC3CC(C)OC3=O)C2)CC1.c1ccccc1.

What is the InChIKey of benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea?

The InChIKey is NJJHFERHWLWWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5.C6H6/c1-3-30(26(33)27-16-19-5-8-23(9-6-19)31(34)35)22-10-12-29(13-11-22)17-20-4-7-21(15-20)28-24-14-18(2)36-25(24)32;1-2-4-6-5-3-1/h5-6,8-9,18,20-22,24,28H,3-4,7,10-17H2,1-2H3,(H,27,33);1-6H.

What are the key properties of benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea?

benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea has a molecular weight of 579.74 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1-ethyl-1-[1-[[3-[(5-methyl-2-oxooxolan-3-yl)amino]cyclopentyl]methyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 142033172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).