methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate

C13H23N3O2 — CID 66131426

IUPACmethyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
SMILESCCCn1cncc1C(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-5-7-16-9-14-8-11(16)12(13(17)18-4)15-10(3)6-2/h8-10,12,15H,5-7H2,1-4H3
InChIKeyXNFLEQNBMOBUKG-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.90
Rot. Bonds7

About methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate

methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate (PubChem CID 66131426) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
PubChem CID66131426
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
SMILESCCCn1cncc1C(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-5-7-16-9-14-8-11(16)12(13(17)18-4)15-10(3)6-2/h8-10,12,15H,5-7H2,1-4H3
InChIKeyXNFLEQNBMOBUKG-UHFFFAOYSA-N
XLogP1.90
TPSA56.15 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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66191205
2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130024
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
CID 66132215
methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
CID 66132058
ethyl 2-anilino-2-(3-propylimidazol-4-yl)acetate
CID 66130621
3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-N-butan-2-ylpropanamide
CID 104942629
2-(cyclopropylamino)-2-(3-propylimidazol-4-yl)acetamide
CID 66131418
methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
CID 66130533
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 66130342

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate?
The IUPAC name of methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate (CID 66131426) is methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate is CCCn1cncc1C(NC(C)CC)C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate?
The InChIKey is XNFLEQNBMOBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-7-16-9-14-8-11(16)12(13(17)18-4)15-10(3)6-2/h8-10,12,15H,5-7H2,1-4H3.
What are the key properties of methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate?
methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate has a molecular weight of 253.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate is sourced from PubChem (CID 66131426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).