N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide

C26H32N6O — CID 110035725

About N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide (PubChem CID 110035725) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
• PubChem CID: 110035725
• Molecular Formula: C26H32N6O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
• SMILES: CN(C)C(=O)CN/C(=N\Cc1cn(C)nc1-c1ccccc1)NC1CCc2ccccc2C1
• InChI: InChI=1S/C26H32N6O/c1-31(2)24(33)17-28-26(29-23-14-13-19-9-7-8-12-21(19)15-23)27-16-22-18-32(3)30-25(22)20-10-5-4-6-11-20/h4-12,18,23H,13-17H2,1-3H3,(H2,27,28,29)
• InChIKey: DXOPGVZNBFLEPI-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide?

The IUPAC name of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide (CID 110035725) is N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide.

What is the SMILES notation for N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide?

The canonical SMILES for N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N\Cc1cn(C)nc1-c1ccccc1)NC1CCc2ccccc2C1.

What is the InChIKey of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide?

The InChIKey is DXOPGVZNBFLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-31(2)24(33)17-28-26(29-23-14-13-19-9-7-8-12-21(19)15-23)27-16-22-18-32(3)30-25(22)20-10-5-4-6-11-20/h4-12,18,23H,13-17H2,1-3H3,(H2,27,28,29).

What are the key properties of N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide?

N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide has a molecular weight of 444.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110035725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).