ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate

C23H27ClN2O3 — CID 46777127

IUPACethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1Cl
InChIInChI=1S/C23H27ClN2O3/c1-3-29-23(28)20-9-8-19(14-21(20)24)25-22(27)17-10-12-26(13-11-17)15-18-7-5-4-6-16(18)2/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,27)
InChIKeyMUFNLXCHFQUGJZ-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.68
Rot. Bonds6

About ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate

ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 46777127) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID46777127
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Nameethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1Cl
InChIInChI=1S/C23H27ClN2O3/c1-3-29-23(28)20-9-8-19(14-21(20)24)25-22(27)17-10-12-26(13-11-17)15-18-7-5-4-6-16(18)2/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,27)
InChIKeyMUFNLXCHFQUGJZ-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025808
1-[(2-methylphenyl)methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 45007317
ethyl 2-chloro-4-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38152757
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 28575511
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45016956
ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825
1-[(2-chlorophenyl)methyl]-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 45016892
1-[(2-methylphenyl)methyl]piperidine-4-carbohydrazide
CID 54793639
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
N-(3-chloro-4-methylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921689
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate (CID 46777127) is ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is MUFNLXCHFQUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-3-29-23(28)20-9-8-19(14-21(20)24)25-22(27)17-10-12-26(13-11-17)15-18-7-5-4-6-16(18)2/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 414.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 46777127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).