tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

C26H31N3O5 — CID 68926210

IUPACtert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)C=Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-25(32)29-16-14-28(15-17-29)22-11-9-20(10-12-22)24(31)27-21-7-5-6-19(18-21)8-13-23(30)33-4/h5-13,18H,14-17H2,1-4H3,(H,27,31)
InChIKeyOYQRRMGHYSIFJU-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 68926210) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID68926210
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)C=Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-25(32)29-16-14-28(15-17-29)22-11-9-20(10-12-22)24(31)27-21-7-5-6-19(18-21)8-13-23(30)33-4/h5-13,18H,14-17H2,1-4H3,(H,27,31)
InChIKeyOYQRRMGHYSIFJU-UHFFFAOYSA-N
XLogP4.18
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
CID 67654658
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[4-[[4-(2-hydroxyethoxy)-3-(methanesulfonamido)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 19605597
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
CID 54175629
tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate
CID 171676270
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 68926210) is tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is COC(=O)C=Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is OYQRRMGHYSIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-26(2,3)34-25(32)29-16-14-28(15-17-29)22-11-9-20(10-12-22)24(31)27-21-7-5-6-19(18-21)8-13-23(30)33-4/h5-13,18H,14-17H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 68926210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).