methyl 4-(4-aminophenyl)piperazine-1-carboxylate

C12H17N3O2 — CID 43461605

IUPACmethyl 4-(4-aminophenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H17N3O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9,13H2,1H3
InChIKeyZTJDHZXZOKLDGU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.16
Rot. Bonds1

About methyl 4-(4-aminophenyl)piperazine-1-carboxylate

methyl 4-(4-aminophenyl)piperazine-1-carboxylate (PubChem CID 43461605) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 4-(4-aminophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-aminophenyl)piperazine-1-carboxylate
PubChem CID43461605
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 4-(4-aminophenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H17N3O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9,13H2,1H3
InChIKeyZTJDHZXZOKLDGU-UHFFFAOYSA-N
XLogP1.16
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-acetamidophenyl)piperazine-1-carboxylate
CID 113078316
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
cyclohexanol;methyl 4-[4-(1-carbamoylcyclopropyl)phenyl]piperazine-1-carboxylate
CID 143174119
4-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763494
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
4-(4-aminophenyl)-N-cyclobutylpiperazine-1-carboxamide
CID 116653618
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
CID 162774631

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminophenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-aminophenyl)piperazine-1-carboxylate (CID 43461605) is methyl 4-(4-aminophenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-aminophenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-aminophenyl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of methyl 4-(4-aminophenyl)piperazine-1-carboxylate?
The InChIKey is ZTJDHZXZOKLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9,13H2,1H3.
What are the key properties of methyl 4-(4-aminophenyl)piperazine-1-carboxylate?
methyl 4-(4-aminophenyl)piperazine-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 43461605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).