2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide

C11H17N5O2 — CID 64526128

IUPAC2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide
SMILESO=C(NCc1ncc[nH]1)C(=O)N1CCCNCC1
InChIInChI=1S/C11H17N5O2/c17-10(15-8-9-13-3-4-14-9)11(18)16-6-1-2-12-5-7-16/h3-4,12H,1-2,5-8H2,(H,13,14)(H,15,17)
InChIKeyCAZYQRFNGSYYOG-UHFFFAOYSA-N
MW251.29 g/mol
LogP-1.15
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide (PubChem CID 64526128) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide
PubChem CID64526128
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide
SMILESO=C(NCc1ncc[nH]1)C(=O)N1CCCNCC1
InChIInChI=1S/C11H17N5O2/c17-10(15-8-9-13-3-4-14-9)11(18)16-6-1-2-12-5-7-16/h3-4,12H,1-2,5-8H2,(H,13,14)(H,15,17)
InChIKeyCAZYQRFNGSYYOG-UHFFFAOYSA-N
XLogP-1.15
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64530362
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-oxo-2-piperazin-1-yl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 54962974
N-[(2-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43327502
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
2-(1,4-diazepan-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-oxoacetamide
CID 62307548
2-(1,4-diazepan-1-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-2-oxoacetamide
CID 62993514
2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
CID 62522873
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
CID 115408222
2-(1H-imidazol-2-ylmethylamino)-1-pyrrolidin-1-ylethanone
CID 115608297

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide (CID 64526128) is 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide is O=C(NCc1ncc[nH]1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide?
The InChIKey is CAZYQRFNGSYYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c17-10(15-8-9-13-3-4-14-9)11(18)16-6-1-2-12-5-7-16/h3-4,12H,1-2,5-8H2,(H,13,14)(H,15,17).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide has a molecular weight of 251.29 g/mol, XLogP of -1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)-2-oxoacetamide is sourced from PubChem (CID 64526128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).