4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

C25H39ClN4O4 — CID 25016333

About 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (PubChem CID 25016333) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
• PubChem CID: 25016333
• Molecular Formula: C25H39ClN4O4
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.27
• IUPAC Name: 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC2CCN(C(=O)C(C)(C)C)CC2)C[C@@H]1OC
• InChI: InChI=1S/C25H39ClN4O4/c1-25(2,3)24(32)30-10-6-16(7-11-30)14-29-9-8-20(22(15-29)34-5)28-23(31)17-12-18(26)19(27)13-21(17)33-4/h12-13,16,20,22H,6-11,14-15,27H2,1-5H3,(H,28,31)/t20-,22+/m1/s1
• InChIKey: FNMBJONFSYMEGN-IRLDBZIGSA-N
• XLogP: 3.03
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (CID 25016333) is 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC2CCN(C(=O)C(C)(C)C)CC2)C[C@@H]1OC.

What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

The InChIKey is FNMBJONFSYMEGN-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H39ClN4O4/c1-25(2,3)24(32)30-10-6-16(7-11-30)14-29-9-8-20(22(15-29)34-5)28-23(31)17-12-18(26)19(27)13-21(17)33-4/h12-13,16,20,22H,6-11,14-15,27H2,1-5H3,(H,28,31)/t20-,22+/m1/s1.

What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?

4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide has a molecular weight of 495.06 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 25016333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).