methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate

C25H33N3O3 — CID 11502732

IUPACmethyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
SMILESCCC(C(c1ccc2cc(OCC(C)(C)C(=O)OC)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C25H33N3O3/c1-7-22(27(4)5)23(28-13-12-26-17-28)20-9-8-19-15-21(11-10-18(19)14-20)31-16-25(2,3)24(29)30-6/h8-15,17,22-23H,7,16H2,1-6H3
InChIKeyOKJLBGGUQGOVED-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.54
Rot. Bonds9

About methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate

methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate (PubChem CID 11502732) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
PubChem CID11502732
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
SMILESCCC(C(c1ccc2cc(OCC(C)(C)C(=O)OC)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C25H33N3O3/c1-7-22(27(4)5)23(28-13-12-26-17-28)20-9-8-19-15-21(11-10-18(19)14-20)31-16-25(2,3)24(29)30-6/h8-15,17,22-23H,7,16H2,1-6H3
InChIKeyOKJLBGGUQGOVED-UHFFFAOYSA-N
XLogP4.54
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
CID 11684373
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate
CID 11639524
2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
CID 11154980
3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 11235737
1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
CID 11719046
methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 54760442
2-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]benzoic acid
CID 154063186
methyl 1-[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
CID 54760440
4-[[[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]-1,3-benzothiazol-2-yl]amino]methyl]-2-methylbenzoic acid
CID 89483404
1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
CID 67013863
methyl 2,2-dimethyl-3-quinolin-3-yloxypropanoate
CID 107386776
1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid
CID 151011648

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate (CID 11502732) is methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate is CCC(C(c1ccc2cc(OCC(C)(C)C(=O)OC)ccc2c1)n1ccnc1)N(C)C.
What is the InChIKey of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
The InChIKey is OKJLBGGUQGOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-7-22(27(4)5)23(28-13-12-26-17-28)20-9-8-19-15-21(11-10-18(19)14-20)31-16-25(2,3)24(29)30-6/h8-15,17,22-23H,7,16H2,1-6H3.
What are the key properties of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate has a molecular weight of 423.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 11502732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).