[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid

C24H29Cl3N4O5 — CID 68586949

About [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid

[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid (PubChem CID 68586949) has the molecular formula C24H29Cl3N4O5 and a molecular weight of 559.88 g/mol. Its IUPAC name is [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid
• PubChem CID: 68586949
• Molecular Formula: C24H29Cl3N4O5
• Molecular Weight: 559.88 g/mol
• Exact Mass: 558.12
• IUPAC Name: [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC(COc2cccc(Cl)c2Cl)NC(=O)O)CC1
• InChI: InChI=1S/C24H29Cl3N4O5/c1-35-21-10-19(28)18(26)9-16(21)23(32)29-11-14-5-7-31(8-6-14)12-15(30-24(33)34)13-36-20-4-2-3-17(25)22(20)27/h2-4,9-10,14-15,30H,5-8,11-13,28H2,1H3,(H,29,32)(H,33,34)
• InChIKey: ZKHIRJRHIIROFJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
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 [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid?

The IUPAC name of [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid (CID 68586949) is [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid.

What is the SMILES notation for [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid?

The canonical SMILES for [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC(COc2cccc(Cl)c2Cl)NC(=O)O)CC1.

What is the InChIKey of [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid?

The InChIKey is ZKHIRJRHIIROFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3N4O5/c1-35-21-10-19(28)18(26)9-16(21)23(32)29-11-14-5-7-31(8-6-14)12-15(30-24(33)34)13-36-20-4-2-3-17(25)22(20)27/h2-4,9-10,14-15,30H,5-8,11-13,28H2,1H3,(H,29,32)(H,33,34).

What are the key properties of [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid?

[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid has a molecular weight of 559.88 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-2-yl]carbamic acid is sourced from PubChem (CID 68586949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).