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

C14H20ClN4O4P — CID 19759687

IUPACN-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid
SMILESCCNC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)c(Cl)cc2[nH]1
InChIInChI=1S/C14H20ClN4O4P/c1-4-16-14(20)13-18-11-6-10(15)8(3)9(12(11)19-13)7-17-24(21,22)23-5-2/h6H,4-5,7H2,1-3H3,(H,16,20)(H,18,19)(H2,17,21,22)
InChIKeyLLRPMHPUUJXQNZ-UHFFFAOYSA-N
MW374.77 g/mol
LogP2.50
Rot. Bonds7

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

N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid (PubChem CID 19759687) has the molecular formula C14H20ClN4O4P and a molecular weight of 374.77 g/mol. Its IUPAC name is N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid
PubChem CID19759687
Molecular FormulaC14H20ClN4O4P
Molecular Weight374.77 g/mol
Exact Mass374.09
IUPAC NameN-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid
SMILESCCNC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)c(Cl)cc2[nH]1
InChIInChI=1S/C14H20ClN4O4P/c1-4-16-14(20)13-18-11-6-10(15)8(3)9(12(11)19-13)7-17-24(21,22)23-5-2/h6H,4-5,7H2,1-3H3,(H,16,20)(H,18,19)(H2,17,21,22)
InChIKeyLLRPMHPUUJXQNZ-UHFFFAOYSA-N
XLogP2.50
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid?
The IUPAC name of N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid (CID 19759687) is N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid.
What is the SMILES notation for N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid?
The canonical SMILES for N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid is CCNC(=O)c1nc2c(CNP(=O)(O)OCC)c(C)c(Cl)cc2[nH]1.
What is the InChIKey of N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid?
The InChIKey is LLRPMHPUUJXQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN4O4P/c1-4-16-14(20)13-18-11-6-10(15)8(3)9(12(11)19-13)7-17-24(21,22)23-5-2/h6H,4-5,7H2,1-3H3,(H,16,20)(H,18,19)(H2,17,21,22).
What are the key properties of N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid?
N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid has a molecular weight of 374.77 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-(ethylcarbamoyl)-5-methyl-1H-benzimidazol-4-yl]methyl]-ethoxyphosphonamidic acid is sourced from PubChem (CID 19759687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).