[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid

C11H18N2O7P2 — CID 13159891

IUPAC[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
SMILESO=C(NCCN(CP(=O)(O)O)CP(=O)(O)O)c1ccccc1
InChIInChI=1S/C11H18N2O7P2/c14-11(10-4-2-1-3-5-10)12-6-7-13(8-21(15,16)17)9-22(18,19)20/h1-5H,6-9H2,(H,12,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyCKDFXLMMROWYOS-UHFFFAOYSA-N
MW352.22 g/mol
LogP-0.01
Rot. Bonds8

About [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid

[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 13159891) has the molecular formula C11H18N2O7P2 and a molecular weight of 352.22 g/mol. Its IUPAC name is [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
PubChem CID13159891
Molecular FormulaC11H18N2O7P2
Molecular Weight352.22 g/mol
Exact Mass352.06
IUPAC Name[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid
SMILESO=C(NCCN(CP(=O)(O)O)CP(=O)(O)O)c1ccccc1
InChIInChI=1S/C11H18N2O7P2/c14-11(10-4-2-1-3-5-10)12-6-7-13(8-21(15,16)17)9-22(18,19)20/h1-5H,6-9H2,(H,12,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyCKDFXLMMROWYOS-UHFFFAOYSA-N
XLogP-0.01
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzamidopropylphosphonic acid
CID 59131688
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
2-[bis(benzamidomethyl)amino]acetic acid
CID 12052296
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
1-N,4-N-bis[2-(N-methylanilino)ethyl]benzene-1,4-dicarboxamide
CID 35617422
N-[2-[acetyl(propan-2-yl)amino]ethyl]benzamide
CID 113051974
N-[2-(N-acetyl-4-chloroanilino)ethyl]benzamide
CID 113059617
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
N-[2-[2-(diethylamino)ethylsulfamoyl]ethyl]benzamide
CID 7600981
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330

Frequently Asked Questions

What is the IUPAC name of [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid (CID 13159891) is [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid is O=C(NCCN(CP(=O)(O)O)CP(=O)(O)O)c1ccccc1.
What is the InChIKey of [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is CKDFXLMMROWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O7P2/c14-11(10-4-2-1-3-5-10)12-6-7-13(8-21(15,16)17)9-22(18,19)20/h1-5H,6-9H2,(H,12,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid?
[2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 352.22 g/mol, XLogP of -0.01, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamidoethyl(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 13159891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).