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

C20H24ClN5O3 — CID 66546214

IUPACmethyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(Cl)c(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H24ClN5O3/c1-14-3-5-16(12-22-14)23-19(27)24-18-11-15(4-6-17(18)21)13-25-7-9-26(10-8-25)20(28)29-2/h3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,27)
InChIKeyNYQFZBULGPAVSG-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.57
Rot. Bonds4

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

methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 66546214) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID66546214
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Namemethyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(Cl)c(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H24ClN5O3/c1-14-3-5-16(12-22-14)23-19(27)24-18-11-15(4-6-17(18)21)13-25-7-9-26(10-8-25)20(28)29-2/h3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,27)
InChIKeyNYQFZBULGPAVSG-UHFFFAOYSA-N
XLogP3.57
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Omecamtiv Mecarbil
CID 11689883
4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 10812712
4-[(4-chlorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
CID 56672629
4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
CID 56672635
1-(5-Chloro-2-methylphenyl)-3-(pyridin-2-ylmethyl)urea
CID 3305646
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
CID 10646414
4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 10717672
Methyl 4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11596496
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11797067
Methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 25262165
1-(2-chloro-3-pyridinyl)-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]urea
CID 95241239
1-(4-Chlorophenyl)-3-[3-(4-methyl-2-pyridinyl)phenyl]urea
CID 135376385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 66546214) is methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(Cl)c(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NYQFZBULGPAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-14-3-5-16(12-22-14)23-19(27)24-18-11-15(4-6-17(18)21)13-25-7-9-26(10-8-25)20(28)29-2/h3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 417.90 g/mol, XLogP of 3.57, 4 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]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66546214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).