tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate

C25H35N5O3 — CID 68764838

IUPACtert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)N[C@@H](C)c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C25H35N5O3/c1-18-9-10-22(16-26-18)28-23(31)27-19(2)21-8-6-7-20(15-21)17-29-11-13-30(14-12-29)24(32)33-25(3,4)5/h6-10,15-16,19H,11-14,17H2,1-5H3,(H2,27,28,31)/t19-/m0/s1
InChIKeyKEUONZFUPCUGEO-IBGZPJMESA-N
MW453.59 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 68764838) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID68764838
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Nametert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)N[C@@H](C)c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1
InChIInChI=1S/C25H35N5O3/c1-18-9-10-22(16-26-18)28-23(31)27-19(2)21-8-6-7-20(15-21)17-29-11-13-30(14-12-29)24(32)33-25(3,4)5/h6-10,15-16,19H,11-14,17H2,1-5H3,(H2,27,28,31)/t19-/m0/s1
InChIKeyKEUONZFUPCUGEO-IBGZPJMESA-N
XLogP4.33
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 24859081
tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 58919238
tert-butyl 4-[[8-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 23653888
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 160973082
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992
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
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 68764838) is tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)N[C@@H](C)c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.
What is the InChIKey of tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is KEUONZFUPCUGEO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O3/c1-18-9-10-22(16-26-18)28-23(31)27-19(2)21-8-6-7-20(15-21)17-29-11-13-30(14-12-29)24(32)33-25(3,4)5/h6-10,15-16,19H,11-14,17H2,1-5H3,(H2,27,28,31)/t19-/m0/s1.
What are the key properties of tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68764838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).