methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate

C15H18BrN3O2 — CID 66132215

IUPACmethyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
SMILESCCCn1cncc1C(Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C15H18BrN3O2/c1-3-7-19-10-17-9-13(19)14(15(20)21-2)18-12-6-4-5-11(16)8-12/h4-6,8-10,14,18H,3,7H2,1-2H3
InChIKeyDCXCPHPTEGJOCY-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.38
Rot. Bonds6

About methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate

methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate (PubChem CID 66132215) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
PubChem CID66132215
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Namemethyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
SMILESCCCn1cncc1C(Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C15H18BrN3O2/c1-3-7-19-10-17-9-13(19)14(15(20)21-2)18-12-6-4-5-11(16)8-12/h4-6,8-10,14,18H,3,7H2,1-2H3
InChIKeyDCXCPHPTEGJOCY-UHFFFAOYSA-N
XLogP3.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromoanilino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66135751
ethyl 2-anilino-2-(3-propylimidazol-4-yl)acetate
CID 66130621
N-(3-bromophenyl)-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66129614
methyl 2-(3-ethylimidazol-4-yl)-2-(3-methoxyanilino)acetate
CID 66132458
2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131811
ethyl 2-anilino-2-(3-ethylimidazol-4-yl)acetate
CID 66133494
methyl 2-(butan-2-ylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66131426
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate
CID 79570015
2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid
CID 66139845
2-(4-chloroanilino)-2-(3-propylimidazol-4-yl)acetamide
CID 66130816
methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate
CID 63524457

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate (CID 66132215) is methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate is CCCn1cncc1C(Nc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate?
The InChIKey is DCXCPHPTEGJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-3-7-19-10-17-9-13(19)14(15(20)21-2)18-12-6-4-5-11(16)8-12/h4-6,8-10,14,18H,3,7H2,1-2H3.
What are the key properties of methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate?
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate has a molecular weight of 352.23 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate is sourced from PubChem (CID 66132215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).