tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate

C18H28N4O3 — CID 118429293

IUPACtert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2cc(N)ccc2C(N)=O)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-16(23)12-22-8-6-21(7-9-22)11-13-10-14(19)4-5-15(13)17(20)24/h4-5,10H,6-9,11-12,19H2,1-3H3,(H2,20,24)
InChIKeyPIPCIAUVRUFMQO-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.83
Rot. Bonds5

About tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate (PubChem CID 118429293) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
PubChem CID118429293
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(Cc2cc(N)ccc2C(N)=O)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-16(23)12-22-8-6-21(7-9-22)11-13-10-14(19)4-5-15(13)17(20)24/h4-5,10H,6-9,11-12,19H2,1-3H3,(H2,20,24)
InChIKeyPIPCIAUVRUFMQO-UHFFFAOYSA-N
XLogP0.83
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate 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 2-[4-[[5-amino-2-(methylcarbamoyl)phenyl]methyl]piperazin-1-yl]acetate
CID 118428040
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 152732549
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate
CID 118427894
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577
tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
CID 118429370
tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate (CID 118429293) is tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(Cc2cc(N)ccc2C(N)=O)CC1.
What is the InChIKey of tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate?
The InChIKey is PIPCIAUVRUFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-16(23)12-22-8-6-21(7-9-22)11-13-10-14(19)4-5-15(13)17(20)24/h4-5,10H,6-9,11-12,19H2,1-3H3,(H2,20,24).
What are the key properties of tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate has a molecular weight of 348.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 118429293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).