benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate

C29H35N3O4 — CID 54315206

IUPACbenzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate
SMILESCCC(C(=O)N1CCC(CC(=O)OCc2ccccc2)CC1)C(C)(C)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C29H35N3O4/c1-4-25(29(2,3)31-27(34)24-12-10-22(19-30)11-13-24)28(35)32-16-14-21(15-17-32)18-26(33)36-20-23-8-6-5-7-9-23/h5-13,21,25H,4,14-18,20H2,1-3H3,(H,31,34)
InChIKeySNRJSFYEHGQHCN-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.46
Rot. Bonds9

About benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate

benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate (PubChem CID 54315206) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate
PubChem CID54315206
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namebenzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate
SMILESCCC(C(=O)N1CCC(CC(=O)OCc2ccccc2)CC1)C(C)(C)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C29H35N3O4/c1-4-25(29(2,3)31-27(34)24-12-10-22(19-30)11-13-24)28(35)32-16-14-21(15-17-32)18-26(33)36-20-23-8-6-5-7-9-23/h5-13,21,25H,4,14-18,20H2,1-3H3,(H,31,34)
InChIKeySNRJSFYEHGQHCN-UHFFFAOYSA-N
XLogP4.46
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate
CID 54147583
(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate
CID 67536167
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate
CID 139746826
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate?
The IUPAC name of benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate (CID 54315206) is benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate?
The canonical SMILES for benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate is CCC(C(=O)N1CCC(CC(=O)OCc2ccccc2)CC1)C(C)(C)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate?
The InChIKey is SNRJSFYEHGQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-4-25(29(2,3)31-27(34)24-12-10-22(19-30)11-13-24)28(35)32-16-14-21(15-17-32)18-26(33)36-20-23-8-6-5-7-9-23/h5-13,21,25H,4,14-18,20H2,1-3H3,(H,31,34).
What are the key properties of benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate?
benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate has a molecular weight of 489.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 54315206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).