(1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

C20H37N5O2 — CID 152875041

About (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

(1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 152875041) has the molecular formula C20H37N5O2 and a molecular weight of 379.55 g/mol. Its IUPAC name is (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
• PubChem CID: 152875041
• Molecular Formula: C20H37N5O2
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.29
• IUPAC Name: (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
• SMILES: CNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)[C@@H](C(=O)NCCOC)C1
• InChI: InChI=1S/C20H37N5O2/c1-20(2)7-6-15(12-17(20)19(26)22-9-11-27-5)18-16(13-23-24-18)14-25(4)10-8-21-3/h13,15,17,21H,6-12,14H2,1-5H3,(H,22,26)(H,23,24)/t15?,17-/m1/s1
• InChIKey: UADTWIYOONCSLA-OMOCHNIRSA-N
• XLogP: 1.73
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?

The IUPAC name of (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (CID 152875041) is (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?

The canonical SMILES for (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is CNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)[C@@H](C(=O)NCCOC)C1.

What is the InChIKey of (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?

The InChIKey is UADTWIYOONCSLA-OMOCHNIRSA-N. The full InChI is InChI=1S/C20H37N5O2/c1-20(2)7-6-15(12-17(20)19(26)22-9-11-27-5)18-16(13-23-24-18)14-25(4)10-8-21-3/h13,15,17,21H,6-12,14H2,1-5H3,(H,22,26)(H,23,24)/t15?,17-/m1/s1.

What are the key properties of (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?

(1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 152875041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).