[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride

C23H29Cl2FN4O4 — CID 45274994

About [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride

[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride (PubChem CID 45274994) has the molecular formula C23H29Cl2FN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride.

Molecular Properties

• Compound Name: [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride
• PubChem CID: 45274994
• Molecular Formula: C23H29Cl2FN4O4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.15
• IUPAC Name: [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC(OC(N)=O)c2ccc(F)cc2)CC1.Cl
• InChI: InChI=1S/C23H28ClFN4O4.ClH/c1-32-20-11-19(26)18(24)10-17(20)22(30)28-12-14-6-8-29(9-7-14)13-21(33-23(27)31)15-2-4-16(25)5-3-15;/h2-5,10-11,14,21H,6-9,12-13,26H2,1H3,(H2,27,31)(H,28,30);1H
• InChIKey: NAUNQXJMUJBREL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 119.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride?

The IUPAC name of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride (CID 45274994) is [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride.

What is the SMILES notation for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride?

The canonical SMILES for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC(OC(N)=O)c2ccc(F)cc2)CC1.Cl.

What is the InChIKey of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride?

The InChIKey is NAUNQXJMUJBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O4.ClH/c1-32-20-11-19(26)18(24)10-17(20)22(30)28-12-14-6-8-29(9-7-14)13-21(33-23(27)31)15-2-4-16(25)5-3-15;/h2-5,10-11,14,21H,6-9,12-13,26H2,1H3,(H2,27,31)(H,28,30);1H.

What are the key properties of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride?

[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride has a molecular weight of 515.41 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] carbamate;hydrochloride is sourced from PubChem (CID 45274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).