tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate

C21H33N3O3 — CID 142942011

IUPACtert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCCCN(Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)C(C)=O
InChIInChI=1S/C21H33N3O3/c1-6-11-24(17(2)25)16-18-9-7-8-10-19(18)22-12-14-23(15-13-22)20(26)27-21(3,4)5/h7-10H,6,11-16H2,1-5H3
InChIKeySAWMAPAGCOEZLV-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 142942011) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
PubChem CID142942011
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCCCN(Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)C(C)=O
InChIInChI=1S/C21H33N3O3/c1-6-11-24(17(2)25)16-18-9-7-8-10-19(18)22-12-14-23(15-13-22)20(26)27-21(3,4)5/h7-10H,6,11-16H2,1-5H3
InChIKeySAWMAPAGCOEZLV-UHFFFAOYSA-N
XLogP3.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 58996662
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 123152303
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate
CID 90774252
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
CID 69411084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate (CID 142942011) is tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate is CCCN(Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)C(C)=O.
What is the InChIKey of tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is SAWMAPAGCOEZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-6-11-24(17(2)25)16-18-9-7-8-10-19(18)22-12-14-23(15-13-22)20(26)27-21(3,4)5/h7-10H,6,11-16H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142942011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).