tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate

C19H28N4O3 — CID 90333983

IUPACtert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C19H28N4O3/c1-5-17(24)21-16-12-14(6-7-15(16)20)13-22-8-10-23(11-9-22)18(25)26-19(2,3)4/h5-7,12H,1,8-11,13,20H2,2-4H3,(H,21,24)
InChIKeyICZQPTLYQKGUCK-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 90333983) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
PubChem CID90333983
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nametert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C19H28N4O3/c1-5-17(24)21-16-12-14(6-7-15(16)20)13-22-8-10-23(11-9-22)18(25)26-19(2,3)4/h5-7,12H,1,8-11,13,20H2,2-4H3,(H,21,24)
InChIKeyICZQPTLYQKGUCK-UHFFFAOYSA-N
XLogP2.45
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]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

tert-butyl 4-[2-[4-amino-3-(prop-2-enoylamino)phenoxy]propanoyl]piperazine-1-carboxylate
CID 90333714
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
CID 90333250
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 122495132
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate (CID 90333983) is tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate is C=CC(=O)Nc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ICZQPTLYQKGUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-17(24)21-16-12-14(6-7-15(16)20)13-22-8-10-23(11-9-22)18(25)26-19(2,3)4/h5-7,12H,1,8-11,13,20H2,2-4H3,(H,21,24).
What are the key properties of tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90333983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).