[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid

C21H39N4O6P — CID 146612909

IUPAC[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid
SMILESCCN(CCN(CCNC[C@H](C)O)C[C@H](C)O)Cc1ccc(C(=O)NCP(=O)(O)O)cc1
InChIInChI=1S/C21H39N4O6P/c1-4-24(11-12-25(14-18(3)27)10-9-22-13-17(2)26)15-19-5-7-20(8-6-19)21(28)23-16-32(29,30)31/h5-8,17-18,22,26-27H,4,9-16H2,1-3H3,(H,23,28)(H2,29,30,31)/t17-,18-/m0/s1
InChIKeyMLXTWOMIXBKJMR-ROUUACIJSA-N
MW474.54 g/mol
LogP0.03
Rot. Bonds16

About [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid

[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid (PubChem CID 146612909) has the molecular formula C21H39N4O6P and a molecular weight of 474.54 g/mol. Its IUPAC name is [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid
PubChem CID146612909
Molecular FormulaC21H39N4O6P
Molecular Weight474.54 g/mol
Exact Mass474.26
IUPAC Name[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid
SMILESCCN(CCN(CCNC[C@H](C)O)C[C@H](C)O)Cc1ccc(C(=O)NCP(=O)(O)O)cc1
InChIInChI=1S/C21H39N4O6P/c1-4-24(11-12-25(14-18(3)27)10-9-22-13-17(2)26)15-19-5-7-20(8-6-19)21(28)23-16-32(29,30)31/h5-8,17-18,22,26-27H,4,9-16H2,1-3H3,(H,23,28)(H2,29,30,31)/t17-,18-/m0/s1
InChIKeyMLXTWOMIXBKJMR-ROUUACIJSA-N
XLogP0.03
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid with MolForge

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Related Compounds

(2S)-1-[2-[2-[ethyl-[(4-ethynylphenyl)methyl]amino]ethyl-[(2S)-2-hydroxypropyl]amino]ethylamino]propan-2-ol
CID 167191005
2-[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]triazol-1-yl]ethane-1,1-diol
CID 146612541
4-(bromomethyl)-N-[(2R)-2-hydroxypropyl]benzamide
CID 15608280
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]propanoic acid
CID 119369868
4-[[4-[[2-[2-hydroxypropyl-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethylamino]methyl]triazol-1-yl]methyl]benzoic acid
CID 153248637
4-[[ethyl(2-hydroxyethyl)amino]methyl]benzohydrazide
CID 63572832
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 119368577
N-[3-(diethylamino)propyl]-4-(2-methylpropyl)benzamide
CID 59000989
4-(diethylaminomethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 46426488
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]benzamide
CID 3069013

Frequently Asked Questions

What is the IUPAC name of [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid?
The IUPAC name of [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid (CID 146612909) is [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid.
What is the SMILES notation for [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid?
The canonical SMILES for [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid is CCN(CCN(CCNC[C@H](C)O)C[C@H](C)O)Cc1ccc(C(=O)NCP(=O)(O)O)cc1.
What is the InChIKey of [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid?
The InChIKey is MLXTWOMIXBKJMR-ROUUACIJSA-N. The full InChI is InChI=1S/C21H39N4O6P/c1-4-24(11-12-25(14-18(3)27)10-9-22-13-17(2)26)15-19-5-7-20(8-6-19)21(28)23-16-32(29,30)31/h5-8,17-18,22,26-27H,4,9-16H2,1-3H3,(H,23,28)(H2,29,30,31)/t17-,18-/m0/s1.
What are the key properties of [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid?
[[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid has a molecular weight of 474.54 g/mol, XLogP of 0.03, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[ethyl-[2-[[(2S)-2-hydroxypropyl]-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]amino]ethyl]amino]methyl]benzoyl]amino]methylphosphonic acid is sourced from PubChem (CID 146612909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).