N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide

C25H37ClN4O5 — CID 67922964

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

N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide (PubChem CID 67922964) has the molecular formula C25H37ClN4O5 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
• PubChem CID: 67922964
• Molecular Formula: C25H37ClN4O5
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCC(C(C)=O)CC2)C[C@H]1OC
• InChI: InChI=1S/C25H37ClN4O5/c1-16(31)17-6-11-30(12-7-17)24(32)5-4-9-29-10-8-21(23(15-29)35-3)28-25(33)18-13-19(26)20(27)14-22(18)34-2/h13-14,17,21,23H,4-12,15,27H2,1-3H3,(H,28,33)/t21-,23+/m0/s1
• InChIKey: CYDLVFBREGLRCZ-JTHBVZDNSA-N
• XLogP: 2.36
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide?

The IUPAC name of N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide (CID 67922964) is N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide.

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

The canonical SMILES for N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCC(C(C)=O)CC2)C[C@H]1OC.

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

The InChIKey is CYDLVFBREGLRCZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H37ClN4O5/c1-16(31)17-6-11-30(12-7-17)24(32)5-4-9-29-10-8-21(23(15-29)35-3)28-25(33)18-13-19(26)20(27)14-22(18)34-2/h13-14,17,21,23H,4-12,15,27H2,1-3H3,(H,28,33)/t21-,23+/m0/s1.

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

N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide has a molecular weight of 509.05 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 67922964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).