methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate

C33H39N3O6 — CID 67166165

IUPACmethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(OCC(C)C)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H39N3O6/c1-24(2)21-42-27-14-15-29(28(20-27)33(39)40-3)34-30(37)22-41-23-31(38)35-16-18-36(19-17-35)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,24,32H,16-19,21-23H2,1-3H3,(H,34,37)
InChIKeyWOLMGNXHZKBIMC-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.40
Rot. Bonds12

About methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate

methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate (PubChem CID 67166165) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
PubChem CID67166165
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1cc(OCC(C)C)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H39N3O6/c1-24(2)21-42-27-14-15-29(28(20-27)33(39)40-3)34-30(37)22-41-23-31(38)35-16-18-36(19-17-35)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,24,32H,16-19,21-23H2,1-3H3,(H,34,37)
InChIKeyWOLMGNXHZKBIMC-UHFFFAOYSA-N
XLogP4.40
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
CID 51039720
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
2-[[2-[2-[(3S,5S)-4-benzhydryl-3,5-dimethylpiperazin-1-yl]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
CID 91314528
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid
CID 25141450
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate (CID 67166165) is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate is COC(=O)c1cc(OCC(C)C)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate?
The InChIKey is WOLMGNXHZKBIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-24(2)21-42-27-14-15-29(28(20-27)33(39)40-3)34-30(37)22-41-23-31(38)35-16-18-36(19-17-35)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,24,32H,16-19,21-23H2,1-3H3,(H,34,37).
What are the key properties of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate?
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate has a molecular weight of 573.69 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate is sourced from PubChem (CID 67166165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).