[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate

C23H27Cl2N3O4 — CID 176554002

IUPAC[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC/C=N\C(=N/C)NC(c1ccccc1OCOC(=O)OC(C)C)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H27Cl2N3O4/c1-5-13-27-22(26-4)28-21(17-10-8-11-18(24)20(17)25)16-9-6-7-12-19(16)30-14-31-23(29)32-15(2)3/h6-13,15,21H,5,14H2,1-4H3,(H,26,28)/b27-13-
InChIKeyIYDSSRCKCPLELI-WKIKZPBSSA-N
MW480.39 g/mol
LogP6.04
Rot. Bonds8

About [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate

[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate (PubChem CID 176554002) has the molecular formula C23H27Cl2N3O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
PubChem CID176554002
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.39 g/mol
Exact Mass479.14
IUPAC Name[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC/C=N\C(=N/C)NC(c1ccccc1OCOC(=O)OC(C)C)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H27Cl2N3O4/c1-5-13-27-22(26-4)28-21(17-10-8-11-18(24)20(17)25)16-9-6-7-12-19(16)30-14-31-23(29)32-15(2)3/h6-13,15,21H,5,14H2,1-4H3,(H,26,28)/b27-13-
InChIKeyIYDSSRCKCPLELI-WKIKZPBSSA-N
XLogP6.04
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
CID 176553940
[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174321014
[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174320290
ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 174319674
[(2,3-dichlorophenyl)-(2-propan-2-yloxyphenyl)methyl]hydrazine
CID 105326117
(1R)-1-[2-(2,3-dichlorophenoxy)phenyl]propan-1-ol
CID 103960427
[(2,3-dichlorophenyl)-(2-methoxyphenyl)methyl]hydrazine
CID 105191174
(1S)-1-[2-[(2,3-dichlorophenyl)methoxy]phenyl]propan-1-ol
CID 107306815
2-amino-N-[(2-chlorophenyl)-(2-methoxyphenyl)methyl]pentanamide
CID 119333887
N-[1-(2,3-dichlorophenyl)ethyl]-1-(2-ethoxyphenyl)methanimine
CID 22483121
N-[bis(2,3-dichlorophenyl)methyl]ethanamine
CID 115851351
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
The IUPAC name of [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate (CID 176554002) is [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate.
What is the SMILES notation for [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
The canonical SMILES for [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate is CC/C=N\C(=N/C)NC(c1ccccc1OCOC(=O)OC(C)C)c1cccc(Cl)c1Cl.
What is the InChIKey of [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
The InChIKey is IYDSSRCKCPLELI-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c1-5-13-27-22(26-4)28-21(17-10-8-11-18(24)20(17)25)16-9-6-7-12-19(16)30-14-31-23(29)32-15(2)3/h6-13,15,21H,5,14H2,1-4H3,(H,26,28)/b27-13-.
What are the key properties of [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
[2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate has a molecular weight of 480.39 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dichlorophenyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate is sourced from PubChem (CID 176554002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).