2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate

C14H21BrN4O2 — CID 166955594

IUPAC2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate
SMILESCNCCOC(=O)N1CCN(c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C14H21BrN4O2/c1-17-4-9-21-14(20)19-7-5-18(6-8-19)11-2-3-12(15)13(16)10-11/h2-3,10,17H,4-9,16H2,1H3
InChIKeyAFKUJOVNPVZNCJ-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.51
Rot. Bonds4

About 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate

2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate (PubChem CID 166955594) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate
PubChem CID166955594
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate
SMILESCNCCOC(=O)N1CCN(c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C14H21BrN4O2/c1-17-4-9-21-14(20)19-7-5-18(6-8-19)11-2-3-12(15)13(16)10-11/h2-3,10,17H,4-9,16H2,1H3
InChIKeyAFKUJOVNPVZNCJ-UHFFFAOYSA-N
XLogP1.51
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate 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

2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
propyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 69479549
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
CID 130302962
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105384
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
CID 82124959

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate?
The IUPAC name of 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate (CID 166955594) is 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate?
The canonical SMILES for 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate is CNCCOC(=O)N1CCN(c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate?
The InChIKey is AFKUJOVNPVZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-17-4-9-21-14(20)19-7-5-18(6-8-19)11-2-3-12(15)13(16)10-11/h2-3,10,17H,4-9,16H2,1H3.
What are the key properties of 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate?
2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate has a molecular weight of 357.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 4-(3-amino-4-bromophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 166955594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).