2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate

C31H37N4O8P — CID 89158181

IUPAC2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
SMILESC#CCOCCOCCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H37N4O8P/c1-2-17-38-18-19-39-20-21-40-22-23-41-31(36)35-29(24-25-13-15-26(16-14-25)34-30(32)33)44(37,42-27-9-5-3-6-10-27)43-28-11-7-4-8-12-28/h1,3-16,29H,17-24H2,(H,35,36)(H4,32,33,34)
InChIKeyNNWSCHSMIAUJHJ-UHFFFAOYSA-N
MW624.63 g/mol
LogP4.22
Rot. Bonds19

About 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate

2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate (PubChem CID 89158181) has the molecular formula C31H37N4O8P and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate.

Molecular Properties

Compound Name2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
PubChem CID89158181
Molecular FormulaC31H37N4O8P
Molecular Weight624.63 g/mol
Exact Mass624.23
IUPAC Name2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
SMILESC#CCOCCOCCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H37N4O8P/c1-2-17-38-18-19-39-20-21-40-22-23-41-31(36)35-29(24-25-13-15-26(16-14-25)34-30(32)33)44(37,42-27-9-5-3-6-10-27)43-28-11-7-4-8-12-28/h1,3-16,29H,17-24H2,(H,35,36)(H4,32,33,34)
InChIKeyNNWSCHSMIAUJHJ-UHFFFAOYSA-N
XLogP4.22
TPSA165.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.63
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 90006451
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 89158536
(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
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
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
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
2-methylsulfanylethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 118405528
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
CID 24749066
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The IUPAC name of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate (CID 89158181) is 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate.
What is the SMILES notation for 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The canonical SMILES for 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate is C#CCOCCOCCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The InChIKey is NNWSCHSMIAUJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N4O8P/c1-2-17-38-18-19-39-20-21-40-22-23-41-31(36)35-29(24-25-13-15-26(16-14-25)34-30(32)33)44(37,42-27-9-5-3-6-10-27)43-28-11-7-4-8-12-28/h1,3-16,29H,17-24H2,(H,35,36)(H4,32,33,34).
What are the key properties of 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate has a molecular weight of 624.63 g/mol, XLogP of 4.22, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate is sourced from PubChem (CID 89158181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).