benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate

C28H27N4O5P — CID 11204493

IUPACbenzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
SMILESNC(N)=Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C28H27N4O5P/c29-27(30)31-23-14-10-13-22(19-23)26(32-28(33)35-20-21-11-4-1-5-12-21)38(34,36-24-15-6-2-7-16-24)37-25-17-8-3-9-18-25/h1-19,26H,20H2,(H,32,33)(H4,29,30,31)
InChIKeyYMGSNADWJKWFEJ-UHFFFAOYSA-N
MW530.52 g/mol
LogP5.87
Rot. Bonds10

About benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate

benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate (PubChem CID 11204493) has the molecular formula C28H27N4O5P and a molecular weight of 530.52 g/mol. Its IUPAC name is benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
PubChem CID11204493
Molecular FormulaC28H27N4O5P
Molecular Weight530.52 g/mol
Exact Mass530.17
IUPAC Namebenzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
SMILESNC(N)=Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C28H27N4O5P/c29-27(30)31-23-14-10-13-22(19-23)26(32-28(33)35-20-21-11-4-1-5-12-21)38(34,36-24-15-6-2-7-16-24)37-25-17-8-3-9-18-25/h1-19,26H,20H2,(H,32,33)(H4,29,30,31)
InChIKeyYMGSNADWJKWFEJ-UHFFFAOYSA-N
XLogP5.87
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 55.87
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-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 118405528
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
CID 10195795
benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
CID 155527418
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 161267143
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
The IUPAC name of benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate (CID 11204493) is benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate.
What is the SMILES notation for benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
The canonical SMILES for benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate is NC(N)=Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
The InChIKey is YMGSNADWJKWFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N4O5P/c29-27(30)31-23-14-10-13-22(19-23)26(32-28(33)35-20-21-11-4-1-5-12-21)38(34,36-24-15-6-2-7-16-24)37-25-17-8-3-9-18-25/h1-19,26H,20H2,(H,32,33)(H4,29,30,31).
What are the key properties of benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate has a molecular weight of 530.52 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate is sourced from PubChem (CID 11204493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).