bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate

C34H44N2O4 — CID 143485132

IUPACbis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate
SMILESCC.CCc1ccc(C(=O)OC)cc1.Cc1cccc(C(=O)NC2CC2)c1.Cc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/2C11H13NO.C10H12O2.C2H6/c2*1-8-3-2-4-9(7-8)11(13)12-10-5-6-10;1-3-8-4-6-9(7-5-8)10(11)12-2;1-2/h2*2-4,7,10H,5-6H2,1H3,(H,12,13);4-7H,3H2,1-2H3;1-2H3
InChIKeyYLSOVBYKAYKKDP-UHFFFAOYSA-N
MW544.74 g/mol
LogP6.84
Rot. Bonds6

About bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate

bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate (PubChem CID 143485132) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate.

Molecular Properties

Compound Namebis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate
PubChem CID143485132
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Namebis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate
SMILESCC.CCc1ccc(C(=O)OC)cc1.Cc1cccc(C(=O)NC2CC2)c1.Cc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/2C11H13NO.C10H12O2.C2H6/c2*1-8-3-2-4-9(7-8)11(13)12-10-5-6-10;1-3-8-4-6-9(7-5-8)10(11)12-2;1-2/h2*2-4,7,10H,5-6H2,1H3,(H,12,13);4-7H,3H2,1-2H3;1-2H3
InChIKeyYLSOVBYKAYKKDP-UHFFFAOYSA-N
XLogP6.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromocyclohexyl)-3-methylbenzamide
CID 114309120
N-cyclooctyl-3-methylbenzamide
CID 966011
3-methyl-N-piperidin-1-ium-4-ylbenzamide
CID 7412122
3-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 17249825
3-methyl-N-(3-methylcyclopentyl)benzamide
CID 114550136
methyl 3-[[3-(cyclopropylcarbamoyl)benzoyl]amino]benzoate
CID 109050811
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
N-cyclopropyl-3-[(3-methylphenyl)methylamino]benzamide
CID 28658973
N-cyclopropyl-3-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109062324
methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
CID 47048188
methyl 4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 110819811
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3-methylbenzamide
CID 108555406

Frequently Asked Questions

What is the IUPAC name of bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate?
The IUPAC name of bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate (CID 143485132) is bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate.
What is the SMILES notation for bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate?
The canonical SMILES for bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate is CC.CCc1ccc(C(=O)OC)cc1.Cc1cccc(C(=O)NC2CC2)c1.Cc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate?
The InChIKey is YLSOVBYKAYKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13NO.C10H12O2.C2H6/c2*1-8-3-2-4-9(7-8)11(13)12-10-5-6-10;1-3-8-4-6-9(7-5-8)10(11)12-2;1-2/h2*2-4,7,10H,5-6H2,1H3,(H,12,13);4-7H,3H2,1-2H3;1-2H3.
What are the key properties of bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate?
bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate has a molecular weight of 544.74 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate is sourced from PubChem (CID 143485132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).