methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate

C29H39N3O4 — CID 54225517

IUPACmethyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate
SMILESCCCCc1nc2cc(NCC(=O)CC)ccc2n1Cc1ccc(OC(CC(C)C)C(=O)OC)cc1
InChIInChI=1S/C29H39N3O4/c1-6-8-9-28-31-25-17-22(30-18-23(33)7-2)12-15-26(25)32(28)19-21-10-13-24(14-11-21)36-27(16-20(3)4)29(34)35-5/h10-15,17,20,27,30H,6-9,16,18-19H2,1-5H3
InChIKeyQFOMMQFGCBQJJM-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.78
Rot. Bonds14

About methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate

methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate (PubChem CID 54225517) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate
PubChem CID54225517
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Namemethyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate
SMILESCCCCc1nc2cc(NCC(=O)CC)ccc2n1Cc1ccc(OC(CC(C)C)C(=O)OC)cc1
InChIInChI=1S/C29H39N3O4/c1-6-8-9-28-31-25-17-22(30-18-23(33)7-2)12-15-26(25)32(28)19-21-10-13-24(14-11-21)36-27(16-20(3)4)29(34)35-5/h10-15,17,20,27,30H,6-9,16,18-19H2,1-5H3
InChIKeyQFOMMQFGCBQJJM-UHFFFAOYSA-N
XLogP5.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate with MolForge

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Related Compounds

2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid
CID 54024730
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-[2-butyl-1-(2-methylpropyl)benzimidazol-5-yl]acetic acid
CID 82142121
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
3-[1-(2-methylpropyl)-5-propan-2-yloxybenzimidazol-2-yl]propan-1-amine
CID 82335223
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069336
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-butyl-3-[(4-methoxyphenyl)methyl]-5-methylimidazo[4,5-b]pyridin-6-amine
CID 3212346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate?
The IUPAC name of methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate (CID 54225517) is methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate is CCCCc1nc2cc(NCC(=O)CC)ccc2n1Cc1ccc(OC(CC(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate?
The InChIKey is QFOMMQFGCBQJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-6-8-9-28-31-25-17-22(30-18-23(33)7-2)12-15-26(25)32(28)19-21-10-13-24(14-11-21)36-27(16-20(3)4)29(34)35-5/h10-15,17,20,27,30H,6-9,16,18-19H2,1-5H3.
What are the key properties of methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate?
methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate has a molecular weight of 493.65 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-5-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoate is sourced from PubChem (CID 54225517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).