tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate

C19H31N3O3 — CID 113357996

IUPACtert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNCc2ccc(O)cc2)CC1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)10-4-9-20-15-16-5-7-17(23)8-6-16/h5-8,20,23H,4,9-15H2,1-3H3
InChIKeyUNVUNASBQPUZQH-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate (PubChem CID 113357996) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
PubChem CID113357996
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNCc2ccc(O)cc2)CC1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)10-4-9-20-15-16-5-7-17(23)8-6-16/h5-8,20,23H,4,9-15H2,1-3H3
InChIKeyUNVUNASBQPUZQH-UHFFFAOYSA-N
XLogP2.42
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 68612774
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate
CID 90919450
tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate (CID 113357996) is tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNCc2ccc(O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate?
The InChIKey is UNVUNASBQPUZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-18(24)22-13-11-21(12-14-22)10-4-9-20-15-16-5-7-17(23)8-6-16/h5-8,20,23H,4,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 113357996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).