N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide

C12H22N4O — CID 62742182

IUPACN-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cnc(C)[nH]1
InChIInChI=1S/C12H22N4O/c1-4-9(2)15-12(17)5-6-13-7-11-8-14-10(3)16-11/h8-9,13H,4-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyJBKGFGJBHRAOQI-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.11
Rot. Bonds7

About N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide

N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide (PubChem CID 62742182) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide
PubChem CID62742182
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cnc(C)[nH]1
InChIInChI=1S/C12H22N4O/c1-4-9(2)15-12(17)5-6-13-7-11-8-14-10(3)16-11/h8-9,13H,4-7H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyJBKGFGJBHRAOQI-UHFFFAOYSA-N
XLogP1.11
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyl-1H-imidazol-5-yl)methylamino]-N-propylpropanamide
CID 62742559
N-butan-2-yl-3-(1H-pyrazol-5-ylmethylamino)propanamide
CID 61021841
N-butan-2-yl-3-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methylamino]propanamide
CID 62405672
N-butan-2-yl-3-(1,3-thiazol-2-ylmethylamino)propanamide
CID 63002028
methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate
CID 62743472
N-butan-2-yl-3-[(4,6-dimethoxypyrimidin-5-yl)methylamino]propanamide
CID 61022788
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid
CID 62743108
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
2-[(2-methyl-1H-imidazol-5-yl)methylamino]acetamide
CID 62743615
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol
CID 65312594
5-[(2-methyl-1H-imidazol-5-yl)methylamino]pentan-1-ol
CID 107302918
2-ethyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]butanamide
CID 110666460

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide (CID 62742182) is N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1cnc(C)[nH]1.
What is the InChIKey of N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide?
The InChIKey is JBKGFGJBHRAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-4-9(2)15-12(17)5-6-13-7-11-8-14-10(3)16-11/h8-9,13H,4-7H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide?
N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide has a molecular weight of 238.33 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propanamide is sourced from PubChem (CID 62742182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).