tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate

C20H31N3O3 — CID 34196422

IUPACtert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)23-14-12-22(13-15-23)16-18(24)21-11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,21,24)
InChIKeyBGANTGCEKOYESG-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate (PubChem CID 34196422) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
PubChem CID34196422
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)23-14-12-22(13-15-23)16-18(24)21-11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,21,24)
InChIKeyBGANTGCEKOYESG-UHFFFAOYSA-N
XLogP2.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
CID 166607119
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
tert-butyl 4-[2-(2-benzylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196540
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 86912616
1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidine-4-carboxylic acid
CID 119908236
benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate (CID 34196422) is tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)NCCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is BGANTGCEKOYESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)23-14-12-22(13-15-23)16-18(24)21-11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 34196422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).