4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one

C16H25N5O2 — CID 160604524

IUPAC4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one
SMILESCC(C)=O.CN(Cc1ncc[nH]1)Cc1nccn1CCCC=O
InChIInChI=1S/C13H19N5O.C3H6O/c1-17(10-12-14-4-5-15-12)11-13-16-6-8-18(13)7-2-3-9-19;1-3(2)4/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,14,15);1-2H3
InChIKeyRERYPKCJBPOUCI-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.81
Rot. Bonds8

About 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one

4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one (PubChem CID 160604524) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one.

Molecular Properties

Compound Name4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one
PubChem CID160604524
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one
SMILESCC(C)=O.CN(Cc1ncc[nH]1)Cc1nccn1CCCC=O
InChIInChI=1S/C13H19N5O.C3H6O/c1-17(10-12-14-4-5-15-12)11-13-16-6-8-18(13)7-2-3-9-19;1-3(2)4/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,14,15);1-2H3
InChIKeyRERYPKCJBPOUCI-UHFFFAOYSA-N
XLogP1.81
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one?
The IUPAC name of 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one (CID 160604524) is 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one.
What is the SMILES notation for 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one?
The canonical SMILES for 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one is CC(C)=O.CN(Cc1ncc[nH]1)Cc1nccn1CCCC=O.
What is the InChIKey of 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one?
The InChIKey is RERYPKCJBPOUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O.C3H6O/c1-17(10-12-14-4-5-15-12)11-13-16-6-8-18(13)7-2-3-9-19;1-3(2)4/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,14,15);1-2H3.
What are the key properties of 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one?
4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one has a molecular weight of 319.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]imidazol-1-yl]butanal;propan-2-one is sourced from PubChem (CID 160604524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).