ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate

C15H21N3O3 — CID 62075004

IUPACethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(C)ccc2N)CC1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)18-8-6-17(7-9-18)14(19)12-10-11(2)4-5-13(12)16/h4-5,10H,3,6-9,16H2,1-2H3
InChIKeyAEUPALSRGIPWPJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.49
Rot. Bonds2

About ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate

ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate (PubChem CID 62075004) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
PubChem CID62075004
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(C)ccc2N)CC1
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)18-8-6-17(7-9-18)14(19)12-10-11(2)4-5-13(12)16/h4-5,10H,3,6-9,16H2,1-2H3
InChIKeyAEUPALSRGIPWPJ-UHFFFAOYSA-N
XLogP1.49
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
(2-amino-5-methylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 55249335
4-(2-amino-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64682422
ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
CID 171665879
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
2-amino-N-ethoxy-5-methylbenzamide
CID 64974666
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate (CID 62075004) is ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(C)ccc2N)CC1.
What is the InChIKey of ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate?
The InChIKey is AEUPALSRGIPWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-21-15(20)18-8-6-17(7-9-18)14(19)12-10-11(2)4-5-13(12)16/h4-5,10H,3,6-9,16H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate?
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 62075004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).