diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid

C32H42N2O10 — CID 69345286

IUPACdiethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid
SMILESCCCN(C)C(=O)c1cc(C(=O)O)cc(C(=O)OCC)c1.CCOC(=O)c1cc(C(=O)NC(C)CC)cc(C(=O)OCC)c1
InChIInChI=1S/C17H23NO5.C15H19NO5/c1-5-11(4)18-15(19)12-8-13(16(20)22-6-2)10-14(9-12)17(21)23-7-3;1-4-6-16(3)13(17)10-7-11(14(18)19)9-12(8-10)15(20)21-5-2/h8-11H,5-7H2,1-4H3,(H,18,19);7-9H,4-6H2,1-3H3,(H,18,19)
InChIKeyZBQUWMVVXONFBL-UHFFFAOYSA-N
MW614.69 g/mol
LogP4.61
Rot. Bonds13

About diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid

diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid (PubChem CID 69345286) has the molecular formula C32H42N2O10 and a molecular weight of 614.69 g/mol. Its IUPAC name is diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Namediethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid
PubChem CID69345286
Molecular FormulaC32H42N2O10
Molecular Weight614.69 g/mol
Exact Mass614.28
IUPAC Namediethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid
SMILESCCCN(C)C(=O)c1cc(C(=O)O)cc(C(=O)OCC)c1.CCOC(=O)c1cc(C(=O)NC(C)CC)cc(C(=O)OCC)c1
InChIInChI=1S/C17H23NO5.C15H19NO5/c1-5-11(4)18-15(19)12-8-13(16(20)22-6-2)10-14(9-12)17(21)23-7-3;1-4-6-16(3)13(17)10-7-11(14(18)19)9-12(8-10)15(20)21-5-2/h8-11H,5-7H2,1-4H3,(H,18,19);7-9H,4-6H2,1-3H3,(H,18,19)
InChIKeyZBQUWMVVXONFBL-UHFFFAOYSA-N
XLogP4.61
TPSA165.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
ethyl 3-(2,2-difluoroethenyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814519
ethyl 3-[methyl(propyl)carbamoyl]-5-(2-methylpyrrolidine-1-carbonyl)benzoate
CID 68817196
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
1-N-butan-2-yl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 109044096
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
CID 876684
3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
CID 87797414
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid?
The IUPAC name of diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid (CID 69345286) is diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid.
What is the SMILES notation for diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid?
The canonical SMILES for diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid is CCCN(C)C(=O)c1cc(C(=O)O)cc(C(=O)OCC)c1.CCOC(=O)c1cc(C(=O)NC(C)CC)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid?
The InChIKey is ZBQUWMVVXONFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5.C15H19NO5/c1-5-11(4)18-15(19)12-8-13(16(20)22-6-2)10-14(9-12)17(21)23-7-3;1-4-6-16(3)13(17)10-7-11(14(18)19)9-12(8-10)15(20)21-5-2/h8-11H,5-7H2,1-4H3,(H,18,19);7-9H,4-6H2,1-3H3,(H,18,19).
What are the key properties of diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid?
diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid has a molecular weight of 614.69 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(butan-2-ylcarbamoyl)benzene-1,3-dicarboxylate;3-ethoxycarbonyl-5-[methyl(propyl)carbamoyl]benzoic acid is sourced from PubChem (CID 69345286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).