ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

C22H24Cl2N2O3 — CID 94025808

IUPACethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1Cl
InChIInChI=1S/C22H24Cl2N2O3/c1-2-29-22(28)18-10-9-17(12-20(18)24)25-21(27)16-7-5-11-26(14-16)13-15-6-3-4-8-19(15)23/h3-4,6,8-10,12,16H,2,5,7,11,13-14H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyDLOFIEGWINUIQI-INIZCTEOSA-N
MW435.35 g/mol
LogP5.02
Rot. Bonds6

About ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate

ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 94025808) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID94025808
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Nameethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1Cl
InChIInChI=1S/C22H24Cl2N2O3/c1-2-29-22(28)18-10-9-17(12-20(18)24)25-21(27)16-7-5-11-26(14-16)13-15-6-3-4-8-19(15)23/h3-4,6,8-10,12,16H,2,5,7,11,13-14H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeyDLOFIEGWINUIQI-INIZCTEOSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825
ethyl 2-[[(3R)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 93490772
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
ethyl 2-chloro-4-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 46777127
1-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43919760
N-(4-bromo-3-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922053
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
N-(3-chloro-4-methylphenyl)-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43921707
ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 93490741
1-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919687
(3S)-1-[(2-chlorophenyl)methyl]-N-(9-ethylcarbazol-3-yl)piperidine-3-carboxamide
CID 38104218
N-(4-butylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate (CID 94025808) is ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is DLOFIEGWINUIQI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-2-29-22(28)18-10-9-17(12-20(18)24)25-21(27)16-7-5-11-26(14-16)13-15-6-3-4-8-19(15)23/h3-4,6,8-10,12,16H,2,5,7,11,13-14H2,1H3,(H,25,27)/t16-/m0/s1.
What are the key properties of ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 435.35 g/mol, XLogP of 5.02, 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-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 94025808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).