3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate

C46H57ClN4O10 — CID 159790663

IUPAC3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
SMILESCCOC(=O)C(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1cc(C)cc(C)c1.CCOC(=O)C(C)(C)NNC(=O)OCc1ccccc1.Cc1cc(C)cc(C(=O)Cl)c1
InChIInChI=1S/C23H28N2O5.C14H20N2O4.C9H9ClO/c1-6-29-21(27)23(4,5)25(20(26)19-13-16(2)12-17(3)14-19)24-22(28)30-15-18-10-8-7-9-11-18;1-4-19-12(17)14(2,3)16-15-13(18)20-10-11-8-6-5-7-9-11;1-6-3-7(2)5-8(4-6)9(10)11/h7-14H,6,15H2,1-5H3,(H,24,28);5-9,16H,4,10H2,1-3H3,(H,15,18);3-5H,1-2H3
InChIKeyNIMZOMPRDDSSJL-UHFFFAOYSA-N
MW861.43 g/mol
LogP8.37
Rot. Bonds13

About 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate

3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate (PubChem CID 159790663) has the molecular formula C46H57ClN4O10 and a molecular weight of 861.43 g/mol. Its IUPAC name is 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate.

Molecular Properties

Compound Name3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
PubChem CID159790663
Molecular FormulaC46H57ClN4O10
Molecular Weight861.43 g/mol
Exact Mass860.38
IUPAC Name3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
SMILESCCOC(=O)C(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1cc(C)cc(C)c1.CCOC(=O)C(C)(C)NNC(=O)OCc1ccccc1.Cc1cc(C)cc(C(=O)Cl)c1
InChIInChI=1S/C23H28N2O5.C14H20N2O4.C9H9ClO/c1-6-29-21(27)23(4,5)25(20(26)19-13-16(2)12-17(3)14-19)24-22(28)30-15-18-10-8-7-9-11-18;1-4-19-12(17)14(2,3)16-15-13(18)20-10-11-8-6-5-7-9-11;1-6-3-7(2)5-8(4-6)9(10)11/h7-14H,6,15H2,1-5H3,(H,24,28);5-9,16H,4,10H2,1-3H3,(H,15,18);3-5H,1-2H3
InChIKeyNIMZOMPRDDSSJL-UHFFFAOYSA-N
XLogP8.37
TPSA178.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.43
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3,5-dimethylbenzoyl)-(1-hydroxy-2-methylpropan-2-yl)amino]carbamate;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate
CID 158082411
benzyl N-[(3,5-dimethylbenzoyl)-(1-methoxy-2-methylpropan-2-yl)amino]carbamate;methoxymethane
CID 66764391
ethyl 2-methyl-3-oxo-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 132596281
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl N-[[(4S)-7-(3-carbonochloridoyl-5-methylphenyl)-5,5-dimethylhept-1-en-4-yl]amino]carbamate
CID 155082431
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 158567288
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The IUPAC name of 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate (CID 159790663) is 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate.
What is the SMILES notation for 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The canonical SMILES for 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate is CCOC(=O)C(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1cc(C)cc(C)c1.CCOC(=O)C(C)(C)NNC(=O)OCc1ccccc1.Cc1cc(C)cc(C(=O)Cl)c1.
What is the InChIKey of 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
The InChIKey is NIMZOMPRDDSSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5.C14H20N2O4.C9H9ClO/c1-6-29-21(27)23(4,5)25(20(26)19-13-16(2)12-17(3)14-19)24-22(28)30-15-18-10-8-7-9-11-18;1-4-19-12(17)14(2,3)16-15-13(18)20-10-11-8-6-5-7-9-11;1-6-3-7(2)5-8(4-6)9(10)11/h7-14H,6,15H2,1-5H3,(H,24,28);5-9,16H,4,10H2,1-3H3,(H,15,18);3-5H,1-2H3.
What are the key properties of 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate?
3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate has a molecular weight of 861.43 g/mol, XLogP of 8.37, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzoyl chloride;ethyl 2-[(3,5-dimethylbenzoyl)-(phenylmethoxycarbonylamino)amino]-2-methylpropanoate;ethyl 2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate is sourced from PubChem (CID 159790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).