ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate

C15H23N3O3 — CID 107876878

IUPACethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(N)cc(OC)c2)CC1
InChIInChI=1S/C15H23N3O3/c1-3-21-15(19)18-6-4-17(5-7-18)11-12-8-13(16)10-14(9-12)20-2/h8-10H,3-7,11,16H2,1-2H3
InChIKeyKXBJOBPFPMPYKX-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.55
Rot. Bonds4

About ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 107876878) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID107876878
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(N)cc(OC)c2)CC1
InChIInChI=1S/C15H23N3O3/c1-3-21-15(19)18-6-4-17(5-7-18)11-12-8-13(16)10-14(9-12)20-2/h8-10H,3-7,11,16H2,1-2H3
InChIKeyKXBJOBPFPMPYKX-UHFFFAOYSA-N
XLogP1.55
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 103600819
1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745
3-methoxy-5-[(4-propylpiperidin-1-yl)methyl]aniline
CID 81150307
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 107877724
(3-amino-5-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 81090979
3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
CID 114236550
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
CID 81144753
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
1-[(3-amino-5-methoxyphenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 81150887
(1-aminocyclopentyl)-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119898528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate (CID 107876878) is ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(N)cc(OC)c2)CC1.
What is the InChIKey of ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is KXBJOBPFPMPYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-21-15(19)18-6-4-17(5-7-18)11-12-8-13(16)10-14(9-12)20-2/h8-10H,3-7,11,16H2,1-2H3.
What are the key properties of ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107876878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).