tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate

C20H32N4O3 — CID 118105671

IUPACtert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCCC(=O)N(C)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C20H32N4O3/c1-6-7-18(25)22(5)17-14-15(8-9-16(17)21)23-10-12-24(13-11-23)19(26)27-20(2,3)4/h8-9,14H,6-7,10-13,21H2,1-5H3
InChIKeyGMPALDQQWFDNOO-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 118105671) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID118105671
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nametert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCCC(=O)N(C)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C20H32N4O3/c1-6-7-18(25)22(5)17-14-15(8-9-16(17)21)23-10-12-24(13-11-23)19(26)27-20(2,3)4/h8-9,14H,6-7,10-13,21H2,1-5H3
InChIKeyGMPALDQQWFDNOO-UHFFFAOYSA-N
XLogP3.09
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate
CID 67646561
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate (CID 118105671) is tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate is CCCC(=O)N(C)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is GMPALDQQWFDNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-6-7-18(25)22(5)17-14-15(8-9-16(17)21)23-10-12-24(13-11-23)19(26)27-20(2,3)4/h8-9,14H,6-7,10-13,21H2,1-5H3.
What are the key properties of tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118105671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).