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

C21H39N5O2 — CID 138517283

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

trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 138517283) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 138517283
• Molecular Formula: C21H39N5O2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.31
• IUPAC Name: trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide
• SMILES: CNCCN(C)Cc1cn[nH]c1C[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCOC)C1
• InChI: InChI=1S/C21H39N5O2/c1-21(2)7-6-16(12-18(21)20(27)23-9-11-28-5)13-19-17(14-24-25-19)15-26(4)10-8-22-3/h14,16,18,22H,6-13,15H2,1-5H3,(H,23,27)(H,24,25)/t16-,18-/m1/s1
• InChIKey: JPWVWLBPXCNAEC-SJLPKXTDSA-N
• XLogP: 1.81
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	1.81
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 trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide (CID 138517283) is trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide is CNCCN(C)Cc1cn[nH]c1C[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCOC)C1.

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

The InChIKey is JPWVWLBPXCNAEC-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-21(2)7-6-16(12-18(21)20(27)23-9-11-28-5)13-19-17(14-24-25-19)15-26(4)10-8-22-3/h14,16,18,22H,6-13,15H2,1-5H3,(H,23,27)(H,24,25)/t16-,18-/m1/s1.

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

trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 393.58 g/mol, XLogP of 1.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,5R)-N-(2-methoxyethyl)-2,2-dimethyl-5-[[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138517283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).