tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid

C19H32N3O6P — CID 158541426

IUPACtert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1.CCCP(=O)(O)O
InChIInChI=1S/C16H23N3O3.C3H9O3P/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(17)7-5-12;1-2-3-7(4,5)6/h4-7H,8-11,17H2,1-3H3;2-3H2,1H3,(H2,4,5,6)
InChIKeyHOOIZQYJYQRQPT-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid

tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid (PubChem CID 158541426) has the molecular formula C19H32N3O6P and a molecular weight of 429.45 g/mol. Its IUPAC name is tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid.

Molecular Properties

Compound Nametert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid
PubChem CID158541426
Molecular FormulaC19H32N3O6P
Molecular Weight429.45 g/mol
Exact Mass429.20
IUPAC Nametert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1.CCCP(=O)(O)O
InChIInChI=1S/C16H23N3O3.C3H9O3P/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(17)7-5-12;1-2-3-7(4,5)6/h4-7H,8-11,17H2,1-3H3;2-3H2,1H3,(H2,4,5,6)
InChIKeyHOOIZQYJYQRQPT-UHFFFAOYSA-N
XLogP2.54
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 152732549
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
[4-(4-aminobenzoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174573497
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
CID 142768019
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
tert-butyl 4-heptan-3-ylpiperazine-1-carboxylate;ethane;4-methylaniline
CID 177362166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid?
The IUPAC name of tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid (CID 158541426) is tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid.
What is the SMILES notation for tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid?
The canonical SMILES for tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1.CCCP(=O)(O)O.
What is the InChIKey of tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid?
The InChIKey is HOOIZQYJYQRQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C3H9O3P/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(17)7-5-12;1-2-3-7(4,5)6/h4-7H,8-11,17H2,1-3H3;2-3H2,1H3,(H2,4,5,6).
What are the key properties of tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid?
tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid has a molecular weight of 429.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid is sourced from PubChem (CID 158541426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).