phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate

C20H21ClN2O4 — CID 173280625

IUPACphenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
SMILESCC(C)(C)NN(C(=O)OCC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O4/c1-20(2,3)22-23(18(25)15-9-11-16(21)12-10-15)19(26)27-13-17(24)14-7-5-4-6-8-14/h4-12,22H,13H2,1-3H3
InChIKeyILXQPQQNZFFWKL-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.10
Rot. Bonds5

About phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate

phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate (PubChem CID 173280625) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate.

Molecular Properties

Compound Namephenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
PubChem CID173280625
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namephenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
SMILESCC(C)(C)NN(C(=O)OCC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O4/c1-20(2,3)22-23(18(25)15-9-11-16(21)12-10-15)19(26)27-13-17(24)14-7-5-4-6-8-14/h4-12,22H,13H2,1-3H3
InChIKeyILXQPQQNZFFWKL-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate?
The IUPAC name of phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate (CID 173280625) is phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate.
What is the SMILES notation for phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate?
The canonical SMILES for phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate is CC(C)(C)NN(C(=O)OCC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate?
The InChIKey is ILXQPQQNZFFWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-20(2,3)22-23(18(25)15-9-11-16(21)12-10-15)19(26)27-13-17(24)14-7-5-4-6-8-14/h4-12,22H,13H2,1-3H3.
What are the key properties of phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate?
phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate has a molecular weight of 388.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate is sourced from PubChem (CID 173280625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).