tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate

C21H31N3O3 — CID 51211032

IUPACtert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)22-12-11-19(25)24-16-14-23(15-17-24)13-7-10-18-8-5-4-6-9-18/h4-10H,11-17H2,1-3H3,(H,22,26)/b10-7+
InChIKeyOUGSDZGINNTFNP-JXMROGBWSA-N
MW373.50 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate (PubChem CID 51211032) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
PubChem CID51211032
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)22-12-11-19(25)24-16-14-23(15-17-24)13-7-10-18-8-5-4-6-9-18/h4-10H,11-17H2,1-3H3,(H,22,26)/b10-7+
InChIKeyOUGSDZGINNTFNP-JXMROGBWSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
3-(4-ethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029986
3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
CID 112984580
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029997
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
N-(2-methyl-2-phenylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 113213243
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108918958
N-tert-butyl-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108986110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate (CID 51211032) is tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is OUGSDZGINNTFNP-JXMROGBWSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)22-12-11-19(25)24-16-14-23(15-17-24)13-7-10-18-8-5-4-6-9-18/h4-10H,11-17H2,1-3H3,(H,22,26)/b10-7+.
What are the key properties of tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 51211032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).