methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

C21H21Cl3N2O3 — CID 43925089

IUPACmethyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCCN(Cc3ccc(Cl)cc3Cl)C2)ccc1Cl
InChIInChI=1S/C21H21Cl3N2O3/c1-29-21(28)17-10-16(6-7-18(17)23)25-20(27)14-3-2-8-26(12-14)11-13-4-5-15(22)9-19(13)24/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,25,27)
InChIKeyGIALNSMWHPUCTJ-UHFFFAOYSA-N
MW455.77 g/mol
LogP5.28
Rot. Bonds5

About methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 43925089) has the molecular formula C21H21Cl3N2O3 and a molecular weight of 455.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID43925089
Molecular FormulaC21H21Cl3N2O3
Molecular Weight455.77 g/mol
Exact Mass454.06
IUPAC Namemethyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCCN(Cc3ccc(Cl)cc3Cl)C2)ccc1Cl
InChIInChI=1S/C21H21Cl3N2O3/c1-29-21(28)17-10-16(6-7-18(17)23)25-20(27)14-3-2-8-26(12-14)11-13-4-5-15(22)9-19(13)24/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,25,27)
InChIKeyGIALNSMWHPUCTJ-UHFFFAOYSA-N
XLogP5.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 93490651
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 93490972
1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 43920361
1-[(2,4-dichlorophenyl)methyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 43925020
N-(4-bromo-3-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43924876
ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 93490741
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 93490424
N-(4-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921563
(3R)-N-(5-chloro-2-methoxyphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491426
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
1-[(2,4-dichlorophenyl)methyl]-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 43926100
1-[(2,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43919181

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 43925089) is methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)C2CCCN(Cc3ccc(Cl)cc3Cl)C2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is GIALNSMWHPUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O3/c1-29-21(28)17-10-16(6-7-18(17)23)25-20(27)14-3-2-8-26(12-14)11-13-4-5-15(22)9-19(13)24/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,25,27).
What are the key properties of methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 455.77 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 43925089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).