methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate

C21H26ClN5O3 — CID 68764992

IUPACmethyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(Cl)c(CNC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H26ClN5O3/c1-15-3-5-18(13-23-15)25-20(28)24-12-17-11-16(4-6-19(17)22)14-26-7-9-27(10-8-26)21(29)30-2/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,24,25,28)
InChIKeyNBWOCEPUMNFIES-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.25
Rot. Bonds5

About methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 68764992) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID68764992
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Namemethyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(Cl)c(CNC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H26ClN5O3/c1-15-3-5-18(13-23-15)25-20(28)24-12-17-11-16(4-6-19(17)22)14-26-7-9-27(10-8-26)21(29)30-2/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,24,25,28)
InChIKeyNBWOCEPUMNFIES-UHFFFAOYSA-N
XLogP3.25
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764802
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 160973082
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
tert-butyl 4-[[8-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 23653888
tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764838
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
CID 24859079
ethyl 4-[[4-fluoro-3-[[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 23661358
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650
bis(tert-butyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate);N,N-dimethylsulfamoyl chloride;1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;methyl carbonochloridate;methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;dihydrofluoride
CID 160899656

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 68764992) is methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(Cl)c(CNC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NBWOCEPUMNFIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-15-3-5-18(13-23-15)25-20(28)24-12-17-11-16(4-6-19(17)22)14-26-7-9-27(10-8-26)21(29)30-2/h3-6,11,13H,7-10,12,14H2,1-2H3,(H2,24,25,28).
What are the key properties of methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68764992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).