N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C21H35N7O — CID 109433947

About N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433947) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• PubChem CID: 109433947
• Molecular Formula: C21H35N7O
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.29
• IUPAC Name: N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
• SMILES: C=CCN(CC=C)C(CN/C(=N\C)N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C
• InChI: InChI=1S/C21H35N7O/c1-7-9-26(10-8-2)19(17(3)4)14-23-21(22-5)27-11-12-28(20(29)16-27)18-13-24-25(6)15-18/h7-8,13,15,17,19H,1-2,9-12,14,16H2,3-6H3,(H,22,23)
• InChIKey: CMBCXXOSMZOHSP-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 69.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The IUPAC name of N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433947) is N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

What is the SMILES notation for N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The canonical SMILES for N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C=CCN(CC=C)C(CN/C(=N\C)N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C.

What is the InChIKey of N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

The InChIKey is CMBCXXOSMZOHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-7-9-26(10-8-2)19(17(3)4)14-23-21(22-5)27-11-12-28(20(29)16-27)18-13-24-25(6)15-18/h7-8,13,15,17,19H,1-2,9-12,14,16H2,3-6H3,(H,22,23).

What are the key properties of N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?

N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 401.56 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).