tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine

C32H49N5O5 — CID 174799520

IUPACtert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCN(CCCCN)CC1
InChIInChI=1S/C17H24N2O4.C15H25N3O/c1-17(2,3)23-16(21)19-11-9-18(10-12-19)14-8-6-5-7-13(14)15(20)22-4;1-19-15-7-3-2-6-14(15)18-12-10-17(11-13-18)9-5-4-8-16/h5-8H,9-12H2,1-4H3;2-3,6-7H,4-5,8-13,16H2,1H3
InChIKeyGWWHULCEXYXLLS-UHFFFAOYSA-N
MW583.77 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine

tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine (PubChem CID 174799520) has the molecular formula C32H49N5O5 and a molecular weight of 583.77 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
PubChem CID174799520
Molecular FormulaC32H49N5O5
Molecular Weight583.77 g/mol
Exact Mass583.37
IUPAC Nametert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
SMILESCOC(=O)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCN(CCCCN)CC1
InChIInChI=1S/C17H24N2O4.C15H25N3O/c1-17(2,3)23-16(21)19-11-9-18(10-12-19)14-8-6-5-7-13(14)15(20)22-4;1-19-15-7-3-2-6-14(15)18-12-10-17(11-13-18)9-5-4-8-16/h5-8H,9-12H2,1-4H3;2-3,6-7H,4-5,8-13,16H2,1H3
InChIKeyGWWHULCEXYXLLS-UHFFFAOYSA-N
XLogP4.09
TPSA100.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.77
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine 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

3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
N-[(4-tert-butylphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162676059
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
CID 25140451
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558
methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
CID 139690579
1-amino-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 64819623
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl N-tert-butylcarbamate
CID 54039106
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine (CID 174799520) is tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine is COC(=O)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCN(CCCCN)CC1.
What is the InChIKey of tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The InChIKey is GWWHULCEXYXLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C15H25N3O/c1-17(2,3)23-16(21)19-11-9-18(10-12-19)14-8-6-5-7-13(14)15(20)22-4;1-19-15-7-3-2-6-14(15)18-12-10-17(11-13-18)9-5-4-8-16/h5-8H,9-12H2,1-4H3;2-3,6-7H,4-5,8-13,16H2,1H3.
What are the key properties of tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 583.77 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 174799520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).