N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide

C17H38N2O9P2 — CID 140939705

IUPACN-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide
SMILESCCOP(=O)(OCC)C(NC(=O)CCCN(CCO)CCO)P(=O)(OCC)OCC
InChIInChI=1S/C17H38N2O9P2/c1-5-25-29(23,26-6-2)17(30(24,27-7-3)28-8-4)18-16(22)10-9-11-19(12-14-20)13-15-21/h17,20-21H,5-15H2,1-4H3,(H,18,22)
InChIKeyHTHXMFAOJQMWFN-UHFFFAOYSA-N
MW476.44 g/mol
LogP1.99
Rot. Bonds19

About N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide

N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide (PubChem CID 140939705) has the molecular formula C17H38N2O9P2 and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide
PubChem CID140939705
Molecular FormulaC17H38N2O9P2
Molecular Weight476.44 g/mol
Exact Mass476.21
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide
SMILESCCOP(=O)(OCC)C(NC(=O)CCCN(CCO)CCO)P(=O)(OCC)OCC
InChIInChI=1S/C17H38N2O9P2/c1-5-25-29(23,26-6-2)17(30(24,27-7-3)28-8-4)18-16(22)10-9-11-19(12-14-20)13-15-21/h17,20-21H,5-15H2,1-4H3,(H,18,22)
InChIKeyHTHXMFAOJQMWFN-UHFFFAOYSA-N
XLogP1.99
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[bis(diethoxyphosphoryl)methyl]propanamide
CID 58482691
N-[bis(diethoxyphosphoryl)methyl]-2-bromoacetamide
CID 14997216
6-[2-hydroxyethyl(2-methoxyethyl)amino]hexan-3-one
CID 106801581
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
3-[3-[2-hydroxyethyl(2-methoxyethyl)amino]propylamino]-N-pentadecan-2-ylpropanamide
CID 89162835
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
4-[2-hydroxyethyl(propyl)amino]-N,N-dimethylbutanamide
CID 62015425
[(8-hydroxyoctanoylamino)-phosphonomethyl]phosphonic acid
CID 129105080
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
CID 71587173
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
2-[butyl(2-hydroxyethyl)amino]-N-pentan-2-ylacetamide
CID 60689454

Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide (CID 140939705) is N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide is CCOP(=O)(OCC)C(NC(=O)CCCN(CCO)CCO)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide?
The InChIKey is HTHXMFAOJQMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2O9P2/c1-5-25-29(23,26-6-2)17(30(24,27-7-3)28-8-4)18-16(22)10-9-11-19(12-14-20)13-15-21/h17,20-21H,5-15H2,1-4H3,(H,18,22).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide?
N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide has a molecular weight of 476.44 g/mol, XLogP of 1.99, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-4-[bis(2-hydroxyethyl)amino]butanamide is sourced from PubChem (CID 140939705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).