1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide

C21H30N2O6P2 — CID 171988637

IUPAC1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide
SMILESCCCC(NP(=O)(OC)C(=O)NC(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H30N2O6P2/c1-5-12-20(23-30(25,27-4)21(24)22-17(2)3)31(26,28-18-13-8-6-9-14-18)29-19-15-10-7-11-16-19/h6-11,13-17,20H,5,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyHUDUJYXZGTVSFN-UHFFFAOYSA-N
MW468.43 g/mol
LogP6.01
Rot. Bonds12

About 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide

1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide (PubChem CID 171988637) has the molecular formula C21H30N2O6P2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide.

Molecular Properties

Compound Name1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide
PubChem CID171988637
Molecular FormulaC21H30N2O6P2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide
SMILESCCCC(NP(=O)(OC)C(=O)NC(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H30N2O6P2/c1-5-12-20(23-30(25,27-4)21(24)22-17(2)3)31(26,28-18-13-8-6-9-14-18)29-19-15-10-7-11-16-19/h6-11,13-17,20H,5,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyHUDUJYXZGTVSFN-UHFFFAOYSA-N
XLogP6.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-diphenoxyphosphorylbutylcarbamoylamino)acetic acid
CID 88828280
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
(2S)-2,6-diamino-N-(1-diphenoxyphosphorylbutyl)hexanamide
CID 10993761
[1-(dimethylsulfamoylamino)butyl-phenoxyphosphoryl]oxybenzene
CID 21423552
1-[bis(2-chloroethyl)amino-(4-chlorophenoxy)phosphoryl]-3-(1-diphenoxyphosphorylbutyl)urea
CID 15312766
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
[1-methoxypropyl(phenoxy)phosphoryl]oxybenzene
CID 89300438
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
ethyl 2-diphenoxyphosphoryl-6-methyl-5-oxoheptanoate
CID 177463001
(2S,3S)-2-amino-N-(1-diphenoxyphosphoryl-2-methylbutyl)-3-methylpentanamide
CID 10906158
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
2-phenoxy-N-propan-2-ylacetamide
CID 3614481

Frequently Asked Questions

What is the IUPAC name of 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide?
The IUPAC name of 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide (CID 171988637) is 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide.
What is the SMILES notation for 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide?
The canonical SMILES for 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide is CCCC(NP(=O)(OC)C(=O)NC(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide?
The InChIKey is HUDUJYXZGTVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6P2/c1-5-12-20(23-30(25,27-4)21(24)22-17(2)3)31(26,28-18-13-8-6-9-14-18)29-19-15-10-7-11-16-19/h6-11,13-17,20H,5,12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide?
1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide has a molecular weight of 468.43 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-diphenoxyphosphorylbutylamino)-methoxyphosphoryl]-N-propan-2-ylformamide is sourced from PubChem (CID 171988637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).