N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide

C23H37ClN6O4 — CID 67922862

About N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide

N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide (PubChem CID 67922862) has the molecular formula C23H37ClN6O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
• PubChem CID: 67922862
• Molecular Formula: C23H37ClN6O4
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.26
• IUPAC Name: N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCN(C)C(=O)N2CCN(C)CC2)C[C@H]1OC
• InChI: InChI=1S/C23H37ClN6O4/c1-27-7-11-30(12-8-27)23(32)28(2)9-10-29-6-5-19(21(15-29)34-4)26-22(31)16-13-17(24)18(25)14-20(16)33-3/h13-14,19,21H,5-12,15,25H2,1-4H3,(H,26,31)/t19-,21+/m0/s1
• InChIKey: RCDIBRAKUROQMC-PZJWPPBQSA-N
• XLogP: 1.05
• TPSA: 103.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	1.05
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-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide?

The IUPAC name of N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide (CID 67922862) is N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide?

The canonical SMILES for N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCN(C)C(=O)N2CCN(C)CC2)C[C@H]1OC.

What is the InChIKey of N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide?

The InChIKey is RCDIBRAKUROQMC-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H37ClN6O4/c1-27-7-11-30(12-8-27)23(32)28(2)9-10-29-6-5-19(21(15-29)34-4)26-22(31)16-13-17(24)18(25)14-20(16)33-3/h13-14,19,21H,5-12,15,25H2,1-4H3,(H,26,31)/t19-,21+/m0/s1.

What are the key properties of N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide?

N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide has a molecular weight of 497.04 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 67922862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).