[1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea

C16H28N6O2 — CID 56778643

IUPAC[1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C16H28N6O2/c1-12(2)22-8-5-18-14(22)11-20-6-4-7-21(10-9-20)15(23)13(3)19-16(17)24/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H3,17,19,24)
InChIKeyHEPDXDXGVIGFCY-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.56
Rot. Bonds5

About [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea

[1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea (PubChem CID 56778643) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea.

Molecular Properties

Compound Name[1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
PubChem CID56778643
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name[1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1CCCN(Cc2nccn2C(C)C)CC1
InChIInChI=1S/C16H28N6O2/c1-12(2)22-8-5-18-14(22)11-20-6-4-7-21(10-9-20)15(23)13(3)19-16(17)24/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H3,17,19,24)
InChIKeyHEPDXDXGVIGFCY-UHFFFAOYSA-N
XLogP0.56
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
The IUPAC name of [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea (CID 56778643) is [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea.
What is the SMILES notation for [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
The canonical SMILES for [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea is CC(NC(N)=O)C(=O)N1CCCN(Cc2nccn2C(C)C)CC1.
What is the InChIKey of [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
The InChIKey is HEPDXDXGVIGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-12(2)22-8-5-18-14(22)11-20-6-4-7-21(10-9-20)15(23)13(3)19-16(17)24/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H3,17,19,24).
What are the key properties of [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea?
[1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea is sourced from PubChem (CID 56778643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).