tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate

C24H25N3O3 — CID 18283150

IUPACtert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O3/c1-24(2,3)30-23(29)25-19-16-14-18(15-17-19)22(28)26-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3,(H,25,29)(H,26,28)
InChIKeyQCJNPDQNKQHERZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate (PubChem CID 18283150) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
PubChem CID18283150
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25N3O3/c1-24(2,3)30-23(29)25-19-16-14-18(15-17-19)22(28)26-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3,(H,25,29)(H,26,28)
InChIKeyQCJNPDQNKQHERZ-UHFFFAOYSA-N
XLogP5.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(N-phenylanilino)carbamoyl]benzoic acid
CID 154425336
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[4-(pyridin-1-ium-1-ylcarbamoyl)phenyl]carbamate
CID 162767912
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate (CID 18283150) is tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate?
The InChIKey is QCJNPDQNKQHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-24(2,3)30-23(29)25-19-16-14-18(15-17-19)22(28)26-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 18283150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).