tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate

C21H26N2O4 — CID 169334378

IUPACtert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc(C=O)o2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26N2O4/c1-15-13-16(19-8-6-17(14-24)26-19)5-7-18(15)22-9-11-23(12-10-22)20(25)27-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyLDPWJFFRNHMRRL-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate (PubChem CID 169334378) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
PubChem CID169334378
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc(C=O)o2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26N2O4/c1-15-13-16(19-8-6-17(14-24)26-19)5-7-18(15)22-9-11-23(12-10-22)20(25)27-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyLDPWJFFRNHMRRL-UHFFFAOYSA-N
XLogP4.12
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 169334739
tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 169334058
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 169333578
tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 169335463
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate
CID 168539256
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
4-(5-formylfuran-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 169332555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate (CID 169334378) is tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate is Cc1cc(-c2ccc(C=O)o2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate?
The InChIKey is LDPWJFFRNHMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15-13-16(19-8-6-17(14-24)26-19)5-7-18(15)22-9-11-23(12-10-22)20(25)27-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169334378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).