benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate

C29H29N4O5P — CID 16718808

IUPACbenzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
SMILESNC(N)=Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C29H29N4O5P/c30-28(31)32-24-18-16-22(17-19-24)20-27(33-29(34)36-21-23-10-4-1-5-11-23)39(35,37-25-12-6-2-7-13-25)38-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,33,34)(H4,30,31,32)
InChIKeyCTDHLROQTKJDLK-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.74
Rot. Bonds11

About benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate

benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate (PubChem CID 16718808) has the molecular formula C29H29N4O5P and a molecular weight of 544.55 g/mol. Its IUPAC name is benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
PubChem CID16718808
Molecular FormulaC29H29N4O5P
Molecular Weight544.55 g/mol
Exact Mass544.19
IUPAC Namebenzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
SMILESNC(N)=Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C29H29N4O5P/c30-28(31)32-24-18-16-22(17-19-24)20-27(33-29(34)36-21-23-10-4-1-5-11-23)39(35,37-25-12-6-2-7-13-25)38-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,33,34)(H4,30,31,32)
InChIKeyCTDHLROQTKJDLK-UHFFFAOYSA-N
XLogP5.74
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.74
H-Bond Donors ≤ 53
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

benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 89158181
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 90006451
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
CID 46881884
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-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide
CID 73238261

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate (CID 16718808) is benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate is NC(N)=Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The InChIKey is CTDHLROQTKJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N4O5P/c30-28(31)32-24-18-16-22(17-19-24)20-27(33-29(34)36-21-23-10-4-1-5-11-23)39(35,37-25-12-6-2-7-13-25)38-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,33,34)(H4,30,31,32).
What are the key properties of benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate has a molecular weight of 544.55 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate is sourced from PubChem (CID 16718808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).