ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate

C20H27ClN2O4 — CID 85498372

IUPACethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CC1
InChIInChI=1S/C20H27ClN2O4/c1-4-27-20(26)14-9-11-23(12-10-14)19(25)17(13(2)3)22-18(24)15-7-5-6-8-16(15)21/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,22,24)
InChIKeyHCDWQFVYBGEIER-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.90
Rot. Bonds6

About ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate

ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate (PubChem CID 85498372) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
PubChem CID85498372
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Nameethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CC1
InChIInChI=1S/C20H27ClN2O4/c1-4-27-20(26)14-9-11-23(12-10-14)19(25)17(13(2)3)22-18(24)15-7-5-6-8-16(15)21/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,22,24)
InChIKeyHCDWQFVYBGEIER-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
2-chloro-N-[(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25474499
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 87056251
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate (CID 85498372) is ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccccc2Cl)C(C)C)CC1.
What is the InChIKey of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
The InChIKey is HCDWQFVYBGEIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-4-27-20(26)14-9-11-23(12-10-14)19(25)17(13(2)3)22-18(24)15-7-5-6-8-16(15)21/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 85498372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).