1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea

C22H30N4O2 — CID 57149147

IUPAC1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea
SMILESC#CC(C)(C)NC(=O)N(N(C(=O)NC(C)(C)C#C)C(C)(C)C#C)C(C)(C)C#C
InChIInChI=1S/C22H30N4O2/c1-13-19(5,6)23-17(27)25(21(9,10)15-3)26(22(11,12)16-4)18(28)24-20(7,8)14-2/h1-4H,5-12H3,(H,23,27)(H,24,28)
InChIKeyXFISSZFGDHPILR-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.57
Rot. Bonds4

About 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea

1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea (PubChem CID 57149147) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea.

Molecular Properties

Compound Name1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea
PubChem CID57149147
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea
SMILESC#CC(C)(C)NC(=O)N(N(C(=O)NC(C)(C)C#C)C(C)(C)C#C)C(C)(C)C#C
InChIInChI=1S/C22H30N4O2/c1-13-19(5,6)23-17(27)25(21(9,10)15-3)26(22(11,12)16-4)18(28)24-20(7,8)14-2/h1-4H,5-12H3,(H,23,27)(H,24,28)
InChIKeyXFISSZFGDHPILR-UHFFFAOYSA-N
XLogP2.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea?
The IUPAC name of 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea (CID 57149147) is 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea.
What is the SMILES notation for 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea?
The canonical SMILES for 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea is C#CC(C)(C)NC(=O)N(N(C(=O)NC(C)(C)C#C)C(C)(C)C#C)C(C)(C)C#C.
What is the InChIKey of 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea?
The InChIKey is XFISSZFGDHPILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-13-19(5,6)23-17(27)25(21(9,10)15-3)26(22(11,12)16-4)18(28)24-20(7,8)14-2/h1-4H,5-12H3,(H,23,27)(H,24,28).
What are the key properties of 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea?
1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea has a molecular weight of 382.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea is sourced from PubChem (CID 57149147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).