tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate

C21H31N3O4 — CID 55990649

IUPACtert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
SMILESC=CCOc1ccc(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-5-16-27-18-8-6-17(7-9-18)19(25)22-10-11-23-12-14-24(15-13-23)20(26)28-21(2,3)4/h5-9H,1,10-16H2,2-4H3,(H,22,25)
InChIKeyLWDDVIVLMZENMU-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.53
Rot. Bonds7

About tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 55990649) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID55990649
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate
SMILESC=CCOc1ccc(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-5-16-27-18-8-6-17(7-9-18)19(25)22-10-11-23-12-14-24(15-13-23)20(26)28-21(2,3)4/h5-9H,1,10-16H2,2-4H3,(H,22,25)
InChIKeyLWDDVIVLMZENMU-UHFFFAOYSA-N
XLogP2.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
N-[2-(1-methylpiperidin-4-yl)ethyl]-4-prop-2-enoxybenzamide
CID 99590993
tert-butyl 4-[2-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55932124
N-(3-piperazin-1-ylpropyl)-4-prop-2-enoxybenzamide;hydrochloride
CID 119393853
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
CID 158080618
CID 158080618
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55912296
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 138111121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate (CID 55990649) is tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate is C=CCOc1ccc(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is LWDDVIVLMZENMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-16-27-18-8-6-17(7-9-18)19(25)22-10-11-23-12-14-24(15-13-23)20(26)28-21(2,3)4/h5-9H,1,10-16H2,2-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-prop-2-enoxybenzoyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55990649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).