methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate

C13H23N3O2 — CID 66132058

IUPACmethyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
SMILESCCCn1cncc1C(CC(=O)OC)C(N)CC
InChIInChI=1S/C13H23N3O2/c1-4-6-16-9-15-8-12(16)10(11(14)5-2)7-13(17)18-3/h8-11H,4-7,14H2,1-3H3
InChIKeyVKCQLSADZLLHID-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.68
Rot. Bonds7

About methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate

methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate (PubChem CID 66132058) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
PubChem CID66132058
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
SMILESCCCn1cncc1C(CC(=O)OC)C(N)CC
InChIInChI=1S/C13H23N3O2/c1-4-6-16-9-15-8-12(16)10(11(14)5-2)7-13(17)18-3/h8-11H,4-7,14H2,1-3H3
InChIKeyVKCQLSADZLLHID-UHFFFAOYSA-N
XLogP1.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
2-amino-1-(3-propylimidazol-4-yl)butan-1-ol
CID 66129932
methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66131426
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
methyl 4-amino-3-(furan-3-yl)hexanoate
CID 66097088
(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
CID 66133349
methyl 4-amino-3-pyrimidin-4-ylhexanoate
CID 66097506
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
CID 66096673
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
ethyl 2-anilino-2-(3-propylimidazol-4-yl)acetate
CID 66130621

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate?
The IUPAC name of methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate (CID 66132058) is methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate?
The canonical SMILES for methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate is CCCn1cncc1C(CC(=O)OC)C(N)CC.
What is the InChIKey of methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate?
The InChIKey is VKCQLSADZLLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-6-16-9-15-8-12(16)10(11(14)5-2)7-13(17)18-3/h8-11H,4-7,14H2,1-3H3.
What are the key properties of methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate?
methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate has a molecular weight of 253.35 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate is sourced from PubChem (CID 66132058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).