ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen

C21H30N2O5 — CID 144718509

IUPACethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
SMILESCC.CCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C(=O)OC)cc1.[H][H].[H][H]
InChIInChI=1S/C19H20N2O5.C2H6.2H2/c1-3-26-17(22)14-10-8-13(9-11-14)12-20-19(24)21-16-7-5-4-6-15(16)18(23)25-2;1-2;;/h4-11H,3,12H2,1-2H3,(H2,20,21,24);1-2H3;2*1H
InChIKeyBEKDWVGUQKSWON-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.49
Rot. Bonds6

About ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen

ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen (PubChem CID 144718509) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
PubChem CID144718509
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nameethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen
SMILESCC.CCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C(=O)OC)cc1.[H][H].[H][H]
InChIInChI=1S/C19H20N2O5.C2H6.2H2/c1-3-26-17(22)14-10-8-13(9-11-14)12-20-19(24)21-16-7-5-4-6-15(16)18(23)25-2;1-2;;/h4-11H,3,12H2,1-2H3,(H2,20,21,24);1-2H3;2*1H
InChIKeyBEKDWVGUQKSWON-UHFFFAOYSA-N
XLogP4.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945817
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen?
The IUPAC name of ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen (CID 144718509) is ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen?
The canonical SMILES for ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen is CC.CCOC(=O)c1ccc(CNC(=O)Nc2ccccc2C(=O)OC)cc1.[H][H].[H][H].
What is the InChIKey of ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen?
The InChIKey is BEKDWVGUQKSWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5.C2H6.2H2/c1-3-26-17(22)14-10-8-13(9-11-14)12-20-19(24)21-16-7-5-4-6-15(16)18(23)25-2;1-2;;/h4-11H,3,12H2,1-2H3,(H2,20,21,24);1-2H3;2*1H.
What are the key properties of ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen?
ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen has a molecular weight of 390.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(4-ethoxycarbonylphenyl)methylcarbamoylamino]benzoate;molecular hydrogen is sourced from PubChem (CID 144718509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).