methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate

C26H32ClN3O4 — CID 43063832

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1
InChIInChI=1S/C26H32ClN3O4/c1-17(2)22(28-24(31)21-8-6-5-7-18(21)3)25(32)30-15-13-29(14-16-30)23(26(33)34-4)19-9-11-20(27)12-10-19/h5-12,17,22-23H,13-16H2,1-4H3,(H,28,31)
InChIKeyIEGKRYHBEHDDJN-UHFFFAOYSA-N
MW486.01 g/mol
LogP3.46
Rot. Bonds7

About methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate (PubChem CID 43063832) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
PubChem CID43063832
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1
InChIInChI=1S/C26H32ClN3O4/c1-17(2)22(28-24(31)21-8-6-5-7-18(21)3)25(32)30-15-13-29(14-16-30)23(26(33)34-4)19-9-11-20(27)12-10-19/h5-12,17,22-23H,13-16H2,1-4H3,(H,28,31)
InChIKeyIEGKRYHBEHDDJN-UHFFFAOYSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
CID 43063811
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46431500
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate (CID 43063832) is methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)C(NC(=O)c2ccccc2C)C(C)C)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate?
The InChIKey is IEGKRYHBEHDDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-17(2)22(28-24(31)21-8-6-5-7-18(21)3)25(32)30-15-13-29(14-16-30)23(26(33)34-4)19-9-11-20(27)12-10-19/h5-12,17,22-23H,13-16H2,1-4H3,(H,28,31).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate has a molecular weight of 486.01 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 43063832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).