ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate

C19H28N4O4 — CID 24799647

IUPACditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(N)cc1
InChIInChI=1S/C19H28N4O4/c1-18(2,3)26-16(24)22-11-12-23(17(25)27-19(4,5)6)15(22)21-14-9-7-13(20)8-10-14/h7-10H,11-12,20H2,1-6H3
InChIKeyYATWVZOOIJSCRX-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.74
Rot. Bonds1

About ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate

ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate (PubChem CID 24799647) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate
PubChem CID24799647
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nameditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(N)cc1
InChIInChI=1S/C19H28N4O4/c1-18(2,3)26-16(24)22-11-12-23(17(25)27-19(4,5)6)15(22)21-14-9-7-13(20)8-10-14/h7-10H,11-12,20H2,1-6H3
InChIKeyYATWVZOOIJSCRX-UHFFFAOYSA-N
XLogP3.74
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(4-aminophenyl)-1,2,5-oxadiazepane-2-carboxylate
CID 46849968
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
CID 59637372
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
CID 158707690
tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
CID 177052719
tert-butyl 3-(1-methylpyrazol-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 118060737

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate (CID 24799647) is ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(N)cc1.
What is the InChIKey of ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate?
The InChIKey is YATWVZOOIJSCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-18(2,3)26-16(24)22-11-12-23(17(25)27-19(4,5)6)15(22)21-14-9-7-13(20)8-10-14/h7-10H,11-12,20H2,1-6H3.
What are the key properties of ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate?
ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(4-aminophenyl)iminoimidazolidine-1,3-dicarboxylate is sourced from PubChem (CID 24799647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).