tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate

C18H28ClN3O2 — CID 137383819

IUPACtert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESCNc1cc(Cl)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C18H28ClN3O2/c1-13-14(10-15(19)11-16(13)20-5)12-21-6-8-22(9-7-21)17(23)24-18(2,3)4/h10-11,20H,6-9,12H2,1-5H3
InChIKeyMFVXOHBBKLRRAW-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 137383819) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate
PubChem CID137383819
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESCNc1cc(Cl)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C18H28ClN3O2/c1-13-14(10-15(19)11-16(13)20-5)12-21-6-8-22(9-7-21)17(23)24-18(2,3)4/h10-11,20H,6-9,12H2,1-5H3
InChIKeyMFVXOHBBKLRRAW-UHFFFAOYSA-N
XLogP3.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]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

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate
CID 130201776
tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[[2-(hexylamino)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134507804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate (CID 137383819) is tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate is CNc1cc(Cl)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is MFVXOHBBKLRRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-13-14(10-15(19)11-16(13)20-5)12-21-6-8-22(9-7-21)17(23)24-18(2,3)4/h10-11,20H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137383819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).