(4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate

C21H27NO2 — CID 70688997

IUPAC(4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate
SMILESCc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h7-14H,1-6H3,(H,22,23)
InChIKeyNIOHQJNSDDFDMZ-UHFFFAOYSA-N
MW325.45 g/mol
LogP6.03
Rot. Bonds3

About (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate

(4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate (PubChem CID 70688997) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate
PubChem CID70688997
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate
SMILESCc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h7-14H,1-6H3,(H,22,23)
InChIKeyNIOHQJNSDDFDMZ-UHFFFAOYSA-N
XLogP6.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate?
The IUPAC name of (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate (CID 70688997) is (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate is Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate?
The InChIKey is NIOHQJNSDDFDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h7-14H,1-6H3,(H,22,23).
What are the key properties of (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate?
(4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate has a molecular weight of 325.45 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-(5-methyl-2-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 70688997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).