N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid

C14H19ClN3O5P — CID 19759700

IUPACN-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid
SMILESCCOC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)c(Cl)cc2[nH]1
InChIInChI=1S/C14H19ClN3O5P/c1-4-22-14(19)13-17-11-6-10(15)8(3)9(12(11)18-13)7-16-24(20,21)23-5-2/h6H,4-5,7H2,1-3H3,(H,17,18)(H2,16,20,21)
InChIKeySZAYOODCBAUABJ-UHFFFAOYSA-N
MW375.75 g/mol
LogP2.93
Rot. Bonds7

About N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid

N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid (PubChem CID 19759700) has the molecular formula C14H19ClN3O5P and a molecular weight of 375.75 g/mol. Its IUPAC name is N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid
PubChem CID19759700
Molecular FormulaC14H19ClN3O5P
Molecular Weight375.75 g/mol
Exact Mass375.08
IUPAC NameN-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid
SMILESCCOC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)c(Cl)cc2[nH]1
InChIInChI=1S/C14H19ClN3O5P/c1-4-22-14(19)13-17-11-6-10(15)8(3)9(12(11)18-13)7-16-24(20,21)23-5-2/h6H,4-5,7H2,1-3H3,(H,17,18)(H2,16,20,21)
InChIKeySZAYOODCBAUABJ-UHFFFAOYSA-N
XLogP2.93
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-Chloro-5-(trifluoromethyl)benzimidazole-2-carboxylate
CID 168487457
Methyl 6-Chloro-5-(trifluoromethyl)benzimidazole-2-carboxylate
CID 168487458
ethoxy-N-[(2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]phosphonamidic acid
CID 19759649
[(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
CID 19759654
[(2-carboxy-6-chloro-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
CID 19759658
[(2-carbamoyl-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
CID 19759666
ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid
CID 19759671
6-chloro-4-(phosphonomethyl)-1H-benzimidazole-2-carboxylic acid
CID 19759683
N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid
CID 19759687
ethoxy-N-[2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethyl]phosphonamidic acid
CID 19759696
[(5-chloro-6-methyl-1H-benzimidazole-2-carbonyl)amino]methylphosphonic acid
CID 19759710
[(2-carboxy-6-chloro-5-methyl-1H-benzimidazol-4-yl)methylamino]-hydroxy-oxophosphanium
CID 19759711

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid?
The IUPAC name of N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid (CID 19759700) is N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid.
What is the SMILES notation for N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid?
The canonical SMILES for N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid is CCOC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)c(Cl)cc2[nH]1.
What is the InChIKey of N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid?
The InChIKey is SZAYOODCBAUABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN3O5P/c1-4-22-14(19)13-17-11-6-10(15)8(3)9(12(11)18-13)7-16-24(20,21)23-5-2/h6H,4-5,7H2,1-3H3,(H,17,18)(H2,16,20,21).
What are the key properties of N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid?
N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid has a molecular weight of 375.75 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-ethoxycarbonyl-5-methyl-1H-benzimidazol-4-yl)methyl]-ethoxyphosphonamidic acid is sourced from PubChem (CID 19759700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).