tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate

C17H21N3O4 — CID 140688111

IUPACtert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(N)cc2)o1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(22)19-10-13-8-9-14(23-13)15(21)20-12-6-4-11(18)5-7-12/h4-9H,10,18H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyGLDPRXNGSOZICE-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate

tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate (PubChem CID 140688111) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate
PubChem CID140688111
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(N)cc2)o1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(22)19-10-13-8-9-14(23-13)15(21)20-12-6-4-11(18)5-7-12/h4-9H,10,18H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyGLDPRXNGSOZICE-UHFFFAOYSA-N
XLogP3.14
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-[ethyl(methyl)carbamoyl]furan-2-yl]methyl]carbamate
CID 71995203
1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride
CID 160813798
tert-butyl N-[[5-[(3-fluorophenyl)methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995210
tert-butyl N-[[5-[1-(5-methylfuran-2-yl)ethylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995178
N-(4-aminophenyl)-5-tert-butylfuran-2-carboxamide
CID 22612940
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[4-[(5-methylfuran-2-yl)methylamino]phenyl]carbamate
CID 103818453
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[4-[(5-chlorofuran-2-yl)methylamino]phenyl]carbamate
CID 103818486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate (CID 140688111) is tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(N)cc2)o1.
What is the InChIKey of tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate?
The InChIKey is GLDPRXNGSOZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(22)19-10-13-8-9-14(23-13)15(21)20-12-6-4-11(18)5-7-12/h4-9H,10,18H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate?
tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate has a molecular weight of 331.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(4-aminophenyl)carbamoyl]furan-2-yl]methyl]carbamate is sourced from PubChem (CID 140688111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).