benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid

C35H54N4O3 — CID 142021599

About benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid

benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid (PubChem CID 142021599) has the molecular formula C35H54N4O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid.

Molecular Properties

• Compound Name: benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid
• PubChem CID: 142021599
• Molecular Formula: C35H54N4O3
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.42
• IUPAC Name: benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid
• SMILES: CCN(C(=O)NCc1ccccc1)C1CCN(C[C@@H]2CCN(C(C)C3CCCCC3)C2)CC1.O=CO.c1ccccc1
• InChI: InChI=1S/C28H46N4O.C6H6.CH2O2/c1-3-32(28(33)29-20-24-10-6-4-7-11-24)27-15-17-30(18-16-27)21-25-14-19-31(22-25)23(2)26-12-8-5-9-13-26;1-2-4-6-5-3-1;2-1-3/h4,6-7,10-11,23,25-27H,3,5,8-9,12-22H2,1-2H3,(H,29,33);1-6H;1H,(H,2,3)/t23?,25-;;/m0../s1
• InChIKey: ZANWXGPYMZFUJA-KZAJZZAJSA-N
• XLogP: 6.36
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid?

The IUPAC name of benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid (CID 142021599) is benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid.

What is the SMILES notation for benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid?

The canonical SMILES for benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid is CCN(C(=O)NCc1ccccc1)C1CCN(C[C@@H]2CCN(C(C)C3CCCCC3)C2)CC1.O=CO.c1ccccc1.

What is the InChIKey of benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid?

The InChIKey is ZANWXGPYMZFUJA-KZAJZZAJSA-N. The full InChI is InChI=1S/C28H46N4O.C6H6.CH2O2/c1-3-32(28(33)29-20-24-10-6-4-7-11-24)27-15-17-30(18-16-27)21-25-14-19-31(22-25)23(2)26-12-8-5-9-13-26;1-2-4-6-5-3-1;2-1-3/h4,6-7,10-11,23,25-27H,3,5,8-9,12-22H2,1-2H3,(H,29,33);1-6H;1H,(H,2,3)/t23?,25-;;/m0../s1.

What are the key properties of benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid?

benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid has a molecular weight of 578.84 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;3-benzyl-1-[1-[[(3S)-1-(1-cyclohexylethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-1-ethylurea;formic acid is sourced from PubChem (CID 142021599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).