butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate

C16H25N3O3 — CID 118164469

IUPACbutyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ccc(N)cc2OC)CC1
InChIInChI=1S/C16H25N3O3/c1-3-4-11-22-16(20)19-9-7-18(8-10-19)14-6-5-13(17)12-15(14)21-2/h5-6,12H,3-4,7-11,17H2,1-2H3
InChIKeyZKPAFQQQDZTYCR-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.34
Rot. Bonds5

About butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate

butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 118164469) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
PubChem CID118164469
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namebutyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ccc(N)cc2OC)CC1
InChIInChI=1S/C16H25N3O3/c1-3-4-11-22-16(20)19-9-7-18(8-10-19)14-6-5-13(17)12-15(14)21-2/h5-6,12H,3-4,7-11,17H2,1-2H3
InChIKeyZKPAFQQQDZTYCR-UHFFFAOYSA-N
XLogP2.34
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
3-butoxy-4-pyrrolidin-1-ylaniline
CID 165357451
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 134115334
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate (CID 118164469) is butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ccc(N)cc2OC)CC1.
What is the InChIKey of butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is ZKPAFQQQDZTYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-4-11-22-16(20)19-9-7-18(8-10-19)14-6-5-13(17)12-15(14)21-2/h5-6,12H,3-4,7-11,17H2,1-2H3.
What are the key properties of butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate?
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 118164469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).