[4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid

C23H22F3N4O7P — CID 118395390

IUPAC[4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(CN(C(=O)O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N4O5P.C2HF3O2/c22-20(23)24-17-13-11-16(12-14-17)15-25(21(26)27)31(28,29-18-7-3-1-4-8-18)30-19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-14H,15H2,(H,26,27)(H4,22,23,24);(H,6,7)
InChIKeyXWXSYHFAHJCBHY-UHFFFAOYSA-N
MW554.42 g/mol
LogP4.97
Rot. Bonds8

About [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid

[4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 118395390) has the molecular formula C23H22F3N4O7P and a molecular weight of 554.42 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID118395390
Molecular FormulaC23H22F3N4O7P
Molecular Weight554.42 g/mol
Exact Mass554.12
IUPAC Name[4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(CN(C(=O)O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N4O5P.C2HF3O2/c22-20(23)24-17-13-11-16(12-14-17)15-25(21(26)27)31(28,29-18-7-3-1-4-8-18)30-19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-14H,15H2,(H,26,27)(H4,22,23,24);(H,6,7)
InChIKeyXWXSYHFAHJCBHY-UHFFFAOYSA-N
XLogP4.97
TPSA177.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.42
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 22010103
2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
CID 24749066
2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 90006451
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 89158536
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]-(2-prop-2-ynoxyethoxycarbonyl)amino] 2,2,2-trifluoroacetate
CID 90006453
[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate
CID 89158514
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 89158181
N'-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]-2,2,2-trifluoroethanimidamide
CID 19353729
2-(4-benzylphenyl)guanidine;hydrochloride
CID 52946573
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid (CID 118395390) is [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(CN(C(=O)O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XWXSYHFAHJCBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4O5P.C2HF3O2/c22-20(23)24-17-13-11-16(12-14-17)15-25(21(26)27)31(28,29-18-7-3-1-4-8-18)30-19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-14H,15H2,(H,26,27)(H4,22,23,24);(H,6,7).
What are the key properties of [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid?
[4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.42 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)phenyl]methyl-diphenoxyphosphorylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118395390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).