methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate

C11H19N3O2 — CID 61479528

IUPACmethyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
SMILESCOC(=O)CCCNC(C)Cn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(8-14-7-6-12-9-14)13-5-3-4-11(15)16-2/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyAMBLUEPNWOAYJE-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.81
Rot. Bonds7

About methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate

methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate (PubChem CID 61479528) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
PubChem CID61479528
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
SMILESCOC(=O)CCCNC(C)Cn1ccnc1
InChIInChI=1S/C11H19N3O2/c1-10(8-14-7-6-12-9-14)13-5-3-4-11(15)16-2/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyAMBLUEPNWOAYJE-UHFFFAOYSA-N
XLogP0.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1-imidazol-1-ylpropan-2-ylamino)propanoate
CID 61479265
3-(1-imidazol-1-ylpropan-2-ylamino)-N-methylpropanamide
CID 62324788
N'-hydroxy-4-(1-imidazol-1-ylpropan-2-ylamino)butanimidamide
CID 77030707
N-(1-imidazol-1-ylpropan-2-yl)-4-(propan-2-ylamino)butanamide
CID 54927698
N-(1-imidazol-1-ylpropan-2-yl)pentan-1-amine
CID 43749599
N-ethyl-3-(1-imidazol-1-ylpropan-2-ylamino)propanamide
CID 62324787
2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103246742
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)pentanamide
CID 107908503
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate (CID 61479528) is methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate is COC(=O)CCCNC(C)Cn1ccnc1.
What is the InChIKey of methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate?
The InChIKey is AMBLUEPNWOAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(8-14-7-6-12-9-14)13-5-3-4-11(15)16-2/h6-7,9-10,13H,3-5,8H2,1-2H3.
What are the key properties of methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate?
methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate has a molecular weight of 225.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate is sourced from PubChem (CID 61479528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).