ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate

C20H29N3O5 — CID 40742327

IUPACethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)CC1
InChIInChI=1S/C20H29N3O5/c1-5-28-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)15-6-8-16(27-4)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H,21,24)/t17-/m0/s1
InChIKeyXPHYJPIENLEBMO-KRWDZBQOSA-N
MW391.47 g/mol
LogP1.75
Rot. Bonds6

About ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 40742327) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
PubChem CID40742327
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)CC1
InChIInChI=1S/C20H29N3O5/c1-5-28-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)15-6-8-16(27-4)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H,21,24)/t17-/m0/s1
InChIKeyXPHYJPIENLEBMO-KRWDZBQOSA-N
XLogP1.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7997587
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40652874
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119623179
4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
4-methoxy-N-[3-methyl-1-oxo-1-(4-propoxyazepan-1-yl)butan-2-yl]benzamide
CID 86900050
N-[1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 46404918
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
ethyl 4-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propanoyl]piperazine-1-carboxylate
CID 110348526

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate (CID 40742327) is ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The InChIKey is XPHYJPIENLEBMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-28-20(26)23-12-10-22(11-13-23)19(25)17(14(2)3)21-18(24)15-6-8-16(27-4)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3,(H,21,24)/t17-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 40742327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).