CID 72712429

C20H37BN2O4P — CID 72712429

IUPAC—
SMILESCCOP(=O)(OCC)C(N(OC(C)c1ccccn1)C(C)(C)C)C(C)(C)C.[B]
InChIInChI=1S/C20H37N2O4P.B/c1-10-24-27(23,25-11-2)18(19(4,5)6)22(20(7,8)9)26-16(3)17-14-12-13-15-21-17;/h12-16,18H,10-11H2,1-9H3;
InChIKeyOLTABYWQWXCNKO-UHFFFAOYSA-N
MW411.31 g/mol
LogP5.43
Rot. Bonds9

About CID 72712429

CID 72712429 (PubChem CID 72712429) has the molecular formula C20H37BN2O4P and a molecular weight of 411.31 g/mol.

Molecular Properties

Compound NameCID 72712429
PubChem CID72712429
Molecular FormulaC20H37BN2O4P
Molecular Weight411.31 g/mol
Exact Mass411.26
IUPAC Name—
SMILESCCOP(=O)(OCC)C(N(OC(C)c1ccccn1)C(C)(C)C)C(C)(C)C.[B]
InChIInChI=1S/C20H37N2O4P.B/c1-10-24-27(23,25-11-2)18(19(4,5)6)22(20(7,8)9)26-16(3)17-14-12-13-15-21-17;/h12-16,18H,10-11H2,1-9H3;
InChIKeyOLTABYWQWXCNKO-UHFFFAOYSA-N
XLogP5.43
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]-1-diethoxyphosphoryl-2,2-dimethylpropan-1-amine
CID 102236370
2-[1,2-bis(diethoxyphosphoryl)ethyl]pyridine
CID 11810977
[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
[3,5-bis[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoyloxy]-2,4,6-trioxo-1,3,5-triazinan-1-yl] 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 101073397
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-phenylethyl] 12-triethoxysilyldodecanoate
CID 102408275
CID 10935280
CID 10935280
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238
N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
CID 140706107
1-pyridin-2-ylethyl propanoate
CID 141268318
sodium 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-2-methylpropanoate
CID 11407007
2-methyl-1-pyridin-2-ylbutan-1-ol
CID 79444533

Frequently Asked Questions

What is the IUPAC name of CID 72712429?
The IUPAC name of CID 72712429 (CID 72712429) is not available.
What is the SMILES notation for CID 72712429?
The canonical SMILES for CID 72712429 is CCOP(=O)(OCC)C(N(OC(C)c1ccccn1)C(C)(C)C)C(C)(C)C.[B].
What is the InChIKey of CID 72712429?
The InChIKey is OLTABYWQWXCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O4P.B/c1-10-24-27(23,25-11-2)18(19(4,5)6)22(20(7,8)9)26-16(3)17-14-12-13-15-21-17;/h12-16,18H,10-11H2,1-9H3;.
What are the key properties of CID 72712429?
CID 72712429 has a molecular weight of 411.31 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72712429 is sourced from PubChem (CID 72712429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).