1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)

C39H58N2O2 — CID 159281863

IUPAC1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
SMILESCCCNC(=O)c1ccc(C(C)(C)C)cc1.CCCNC(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C14H21NO.C11H16/c2*1-5-10-15-13(16)11-6-8-12(9-7-11)14(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4/h2*6-9H,5,10H2,1-4H3,(H,15,16);5-8H,1-4H3
InChIKeyKYZYWAPRXOSIIC-UHFFFAOYSA-N
MW586.90 g/mol
LogP9.54
Rot. Bonds6

About 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)

1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide) (PubChem CID 159281863) has the molecular formula C39H58N2O2 and a molecular weight of 586.90 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide).

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
PubChem CID159281863
Molecular FormulaC39H58N2O2
Molecular Weight586.90 g/mol
Exact Mass586.45
IUPAC Name1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
SMILESCCCNC(=O)c1ccc(C(C)(C)C)cc1.CCCNC(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C14H21NO.C11H16/c2*1-5-10-15-13(16)11-6-8-12(9-7-11)14(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4/h2*6-9H,5,10H2,1-4H3,(H,15,16);5-8H,1-4H3
InChIKeyKYZYWAPRXOSIIC-UHFFFAOYSA-N
XLogP9.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-nonylbenzamide
CID 4642451
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-[(2-hydroxy-2-methylbutyl)amino]ethyl]-4-methylbenzamide
CID 114492848
4-N-(2,4-dimethylphenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109042965
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)?
The IUPAC name of 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide) (CID 159281863) is 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide).
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide) is CCCNC(=O)c1ccc(C(C)(C)C)cc1.CCCNC(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)?
The InChIKey is KYZYWAPRXOSIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H21NO.C11H16/c2*1-5-10-15-13(16)11-6-8-12(9-7-11)14(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4/h2*6-9H,5,10H2,1-4H3,(H,15,16);5-8H,1-4H3.
What are the key properties of 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)?
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide) has a molecular weight of 586.90 g/mol, XLogP of 9.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide) is sourced from PubChem (CID 159281863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).