ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate

C21H28N2O2 — CID 156750958

IUPACethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate
SMILESCC.[H]/N=C(/NC(=O)OCc1ccc(C(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O2.C2H6/c1-13(2)16-10-6-15(7-11-16)12-23-19(22)21-18(20)17-8-4-14(3)5-9-17;1-2/h4-11,13H,12H2,1-3H3,(H2,20,21,22);1-2H3
InChIKeyIKMOJSNZXMYUMN-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.40
Rot. Bonds4

About ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate

ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate (PubChem CID 156750958) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate.

Molecular Properties

Compound Nameethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate
PubChem CID156750958
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nameethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate
SMILESCC.[H]/N=C(/NC(=O)OCc1ccc(C(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O2.C2H6/c1-13(2)16-10-6-15(7-11-16)12-23-19(22)21-18(20)17-8-4-14(3)5-9-17;1-2/h4-11,13H,12H2,1-3H3,(H2,20,21,22);1-2H3
InChIKeyIKMOJSNZXMYUMN-UHFFFAOYSA-N
XLogP5.40
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate?
The IUPAC name of ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate (CID 156750958) is ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate.
What is the SMILES notation for ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate?
The canonical SMILES for ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate is CC.[H]/N=C(/NC(=O)OCc1ccc(C(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate?
The InChIKey is IKMOJSNZXMYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C2H6/c1-13(2)16-10-6-15(7-11-16)12-23-19(22)21-18(20)17-8-4-14(3)5-9-17;1-2/h4-11,13H,12H2,1-3H3,(H2,20,21,22);1-2H3.
What are the key properties of ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate?
ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate has a molecular weight of 340.47 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-propan-2-ylphenyl)methyl N-(4-methylbenzenecarboximidoyl)carbamate is sourced from PubChem (CID 156750958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).