N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine

C22H47NO8P2 — CID 102231884

IUPACN-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine
SMILESCCOC(OCC)P(=O)(OCC)C(NC1CCCCCC1)P(=O)(OCC)C(OCC)OCC
InChIInChI=1S/C22H47NO8P2/c1-7-26-21(27-8-2)32(24,30-11-5)20(23-19-17-15-13-14-16-18-19)33(25,31-12-6)22(28-9-3)29-10-4/h19-23H,7-18H2,1-6H3
InChIKeyQBYJEGXKNLMGII-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.92
Rot. Bonds18

About N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine

N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine (PubChem CID 102231884) has the molecular formula C22H47NO8P2 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine
PubChem CID102231884
Molecular FormulaC22H47NO8P2
Molecular Weight515.57 g/mol
Exact Mass515.28
IUPAC NameN-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine
SMILESCCOC(OCC)P(=O)(OCC)C(NC1CCCCCC1)P(=O)(OCC)C(OCC)OCC
InChIInChI=1S/C22H47NO8P2/c1-7-26-21(27-8-2)32(24,30-11-5)20(23-19-17-15-13-14-16-18-19)33(25,31-12-6)22(28-9-3)29-10-4/h19-23H,7-18H2,1-6H3
InChIKeyQBYJEGXKNLMGII-UHFFFAOYSA-N
XLogP5.92
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-diethoxyphosphorylcyclopentanamine
CID 14195307
1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane
CID 146629456
ethyl 2-(cyclooctylamino)propanoate
CID 61498293
(cyclohexylamino)methyl-ethoxyphosphinic acid
CID 88509490
N-[(4-chlorophenyl)-diethoxyphosphorylmethyl]cyclohexanamine
CID 50878178
N-[1-aminohexyl(ethoxy)phosphoryl]cyclohexanamine
CID 67015467
N-[(E)-2-diethoxyphosphorylethenyl]cyclohexanamine
CID 5364903
N-cyclohexyl-2-diethoxyphosphorylacetamide
CID 88915385
1,1-diethoxypropan-2-ylcyclohexane
CID 14745336
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
N-cyclohexyl-2-ethoxypropanamide
CID 137320539
1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
CID 102433122

Frequently Asked Questions

What is the IUPAC name of N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine?
The IUPAC name of N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine (CID 102231884) is N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine.
What is the SMILES notation for N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine?
The canonical SMILES for N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine is CCOC(OCC)P(=O)(OCC)C(NC1CCCCCC1)P(=O)(OCC)C(OCC)OCC.
What is the InChIKey of N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine?
The InChIKey is QBYJEGXKNLMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO8P2/c1-7-26-21(27-8-2)32(24,30-11-5)20(23-19-17-15-13-14-16-18-19)33(25,31-12-6)22(28-9-3)29-10-4/h19-23H,7-18H2,1-6H3.
What are the key properties of N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine?
N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine has a molecular weight of 515.57 g/mol, XLogP of 5.92, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine is sourced from PubChem (CID 102231884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).