ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid

C14H20N3O5P — CID 19759649

IUPACethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid
SMILESCCOC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)ccc2[nH]1
InChIInChI=1S/C14H20N3O5P/c1-4-21-14(18)13-16-11-7-6-9(3)10(12(11)17-13)8-15-23(19,20)22-5-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)(H2,15,19,20)
InChIKeyUZTBDJUTWGZJAZ-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.27
Rot. Bonds7

About ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid

ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid (PubChem CID 19759649) has the molecular formula C14H20N3O5P and a molecular weight of 341.30 g/mol. Its IUPAC name is ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid.

Molecular Properties

Compound Nameethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid
PubChem CID19759649
Molecular FormulaC14H20N3O5P
Molecular Weight341.30 g/mol
Exact Mass341.11
IUPAC Nameethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid
SMILESCCOC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)ccc2[nH]1
InChIInChI=1S/C14H20N3O5P/c1-4-21-14(18)13-16-11-7-6-9(3)10(12(11)17-13)8-15-23(19,20)22-5-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)(H2,15,19,20)
InChIKeyUZTBDJUTWGZJAZ-UHFFFAOYSA-N
XLogP2.27
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid?
The IUPAC name of ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid (CID 19759649) is ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid.
What is the SMILES notation for ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid?
The canonical SMILES for ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid is CCOC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)ccc2[nH]1.
What is the InChIKey of ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid?
The InChIKey is UZTBDJUTWGZJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O5P/c1-4-21-14(18)13-16-11-7-6-9(3)10(12(11)17-13)8-15-23(19,20)22-5-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)(H2,15,19,20).
What are the key properties of ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid?
ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid has a molecular weight of 341.30 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid is sourced from PubChem (CID 19759649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).