tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate

C15H30N4O3 — CID 91064120

IUPACtert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate
SMILESCCNC(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N4O3/c1-5-16-13(20)17-7-6-8-18-9-11-19(12-10-18)14(21)22-15(2,3)4/h5-12H2,1-4H3,(H2,16,17,20)
InChIKeyUCDKYSYUHYIVGW-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.25
Rot. Bonds5

About tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate

tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate (PubChem CID 91064120) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate
PubChem CID91064120
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Nametert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate
SMILESCCNC(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N4O3/c1-5-16-13(20)17-7-6-8-18-9-11-19(12-10-18)14(21)22-15(2,3)4/h5-12H2,1-4H3,(H2,16,17,20)
InChIKeyUCDKYSYUHYIVGW-UHFFFAOYSA-N
XLogP1.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
tert-Butyl piperazine-1-carboxylate
CID 143452
1-(2-N-Boc-aminoethyl)piperazine
CID 1514401
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
1-Boc-3,3-dimethylpiperazine
CID 22710387
(R)-1-Boc-3-methylpiperazine
CID 2756811
tert-Butyl 2,3-dimethylpiperazine-1-carboxylate
CID 16740581
tert-Butyl 4-carbamoylpiperazine-1-carboxylate
CID 17750351
1-tert-Butyloxycarbonyl-4-(3-aminopropyl)piperazine
CID 17750945
tert-Butyl 2,5-dimethylpiperazine-1-carboxylate
CID 22625934
tert-Butyl 4-(2-(methylamino)ethyl)piperazine-1-carboxylate
CID 23081391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate (CID 91064120) is tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate is CCNC(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate?
The InChIKey is UCDKYSYUHYIVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3/c1-5-16-13(20)17-7-6-8-18-9-11-19(12-10-18)14(21)22-15(2,3)4/h5-12H2,1-4H3,(H2,16,17,20).
What are the key properties of tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(ethylcarbamoylamino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 91064120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).