ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride

C57H74ClN5O11 — CID 160643008

IUPACethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride
SMILESC.CCOC(=O)[C@@H](NC(=O)N(C)c1cccc(OCc2ccccc2)c1)C1CCCCC1.CCOC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1.CNc1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C25H32N2O4.C17H22N2O6.C14H15NO.CH4.ClH/c1-3-30-24(28)23(20-13-8-5-9-14-20)26-25(29)27(2)21-15-10-16-22(17-21)31-18-19-11-6-4-7-12-19;1-2-24-16(20)15(12-6-4-3-5-7-12)18-17(21)25-14-10-8-13(9-11-14)19(22)23;1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12;;/h4,6-7,10-12,15-17,20,23H,3,5,8-9,13-14,18H2,1-2H3,(H,26,29);8-12,15H,2-7H2,1H3,(H,18,21);2-10,15H,11H2,1H3;1H4;1H/t23-;15-;;;/m00.../s1
InChIKeyCAOGUTGECXHBRH-VGKSDWAWSA-N
MW1040.70 g/mol
LogP12.48
Rot. Bonds18

About ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride

ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride (PubChem CID 160643008) has the molecular formula C57H74ClN5O11 and a molecular weight of 1040.70 g/mol. Its IUPAC name is ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride
PubChem CID160643008
Molecular FormulaC57H74ClN5O11
Molecular Weight1040.70 g/mol
Exact Mass1039.51
IUPAC Nameethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride
SMILESC.CCOC(=O)[C@@H](NC(=O)N(C)c1cccc(OCc2ccccc2)c1)C1CCCCC1.CCOC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1.CNc1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C25H32N2O4.C17H22N2O6.C14H15NO.CH4.ClH/c1-3-30-24(28)23(20-13-8-5-9-14-20)26-25(29)27(2)21-15-10-16-22(17-21)31-18-19-11-6-4-7-12-19;1-2-24-16(20)15(12-6-4-3-5-7-12)18-17(21)25-14-10-8-13(9-11-14)19(22)23;1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12;;/h4,6-7,10-12,15-17,20,23H,3,5,8-9,13-14,18H2,1-2H3,(H,26,29);8-12,15H,2-7H2,1H3,(H,18,21);2-10,15H,11H2,1H3;1H4;1H/t23-;15-;;;/m00.../s1
InChIKeyCAOGUTGECXHBRH-VGKSDWAWSA-N
XLogP12.48
TPSA196.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.70
LogP ≤ 512.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride?
The IUPAC name of ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride (CID 160643008) is ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride?
The canonical SMILES for ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride is C.CCOC(=O)[C@@H](NC(=O)N(C)c1cccc(OCc2ccccc2)c1)C1CCCCC1.CCOC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1.CNc1cccc(OCc2ccccc2)c1.Cl.
What is the InChIKey of ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride?
The InChIKey is CAOGUTGECXHBRH-VGKSDWAWSA-N. The full InChI is InChI=1S/C25H32N2O4.C17H22N2O6.C14H15NO.CH4.ClH/c1-3-30-24(28)23(20-13-8-5-9-14-20)26-25(29)27(2)21-15-10-16-22(17-21)31-18-19-11-6-4-7-12-19;1-2-24-16(20)15(12-6-4-3-5-7-12)18-17(21)25-14-10-8-13(9-11-14)19(22)23;1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12;;/h4,6-7,10-12,15-17,20,23H,3,5,8-9,13-14,18H2,1-2H3,(H,26,29);8-12,15H,2-7H2,1H3,(H,18,21);2-10,15H,11H2,1H3;1H4;1H/t23-;15-;;;/m00.../s1.
What are the key properties of ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride?
ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride has a molecular weight of 1040.70 g/mol, XLogP of 12.48, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyclohexyl-2-[[methyl-(3-phenylmethoxyphenyl)carbamoyl]amino]acetate;ethyl (2S)-2-cyclohexyl-2-[(4-nitrophenoxy)carbonylamino]acetate;methane;N-methyl-3-phenylmethoxyaniline;hydrochloride is sourced from PubChem (CID 160643008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).