1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine

C21H33N5O3 — CID 111369731

About 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine

1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111369731) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
• PubChem CID: 111369731
• Molecular Formula: C21H33N5O3
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.26
• IUPAC Name: 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
• SMILES: C=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CN(CC(C)C)CCO1
• InChI: InChI=1S/C21H33N5O3/c1-16(2)11-22-21(23-12-18-5-7-19(8-6-18)26(27)28)24-13-20-15-25(9-10-29-20)14-17(3)4/h5-8,17,20H,1,9-15H2,2-4H3,(H2,22,23,24)
• InChIKey: JOYORAKGGQHVGV-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?

The IUPAC name of 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine (CID 111369731) is 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine.

What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?

The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine is C=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CN(CC(C)C)CCO1.

What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?

The InChIKey is JOYORAKGGQHVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-16(2)11-22-21(23-12-18-5-7-19(8-6-18)26(27)28)24-13-20-15-25(9-10-29-20)14-17(3)4/h5-8,17,20H,1,9-15H2,2-4H3,(H2,22,23,24).

What are the key properties of 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?

1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 403.53 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylprop-2-enyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111369731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).