[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate

C22H25Cl3N4O4 — CID 176553940

IUPAC[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC/C=N\C(=N/C)NC(c1cc(Cl)ccc1OCOC(=O)OC(C)C)c1cncc(Cl)c1Cl
InChIInChI=1S/C22H25Cl3N4O4/c1-5-8-28-21(26-4)29-20(16-10-27-11-17(24)19(16)25)15-9-14(23)6-7-18(15)31-12-32-22(30)33-13(2)3/h6-11,13,20H,5,12H2,1-4H3,(H,26,29)/b28-8-
InChIKeyGHDHVBRRYCSFEO-IJFXDBOGSA-N
MW515.83 g/mol
LogP6.09
Rot. Bonds8

About [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate

[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate (PubChem CID 176553940) has the molecular formula C22H25Cl3N4O4 and a molecular weight of 515.83 g/mol. Its IUPAC name is [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
PubChem CID176553940
Molecular FormulaC22H25Cl3N4O4
Molecular Weight515.83 g/mol
Exact Mass514.09
IUPAC Name[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate
SMILESCC/C=N\C(=N/C)NC(c1cc(Cl)ccc1OCOC(=O)OC(C)C)c1cncc(Cl)c1Cl
InChIInChI=1S/C22H25Cl3N4O4/c1-5-8-28-21(26-4)29-20(16-10-27-11-17(24)19(16)25)15-9-14(23)6-7-18(15)31-12-32-22(30)33-13(2)3/h6-11,13,20H,5,12H2,1-4H3,(H,26,29)/b28-8-
InChIKeyGHDHVBRRYCSFEO-IJFXDBOGSA-N
XLogP6.09
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553942
[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
(1S)-1-[5-chloro-2-[(3-chloro-4-pyridinyl)methoxy]phenyl]ethanamine
CID 79014080
2-[4-chloro-2-[1-(propylamino)ethyl]phenoxy]acetamide
CID 62074759
1-[5-chloro-2-(ethoxymethoxy)phenyl]ethanamine
CID 65369844
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]pyrazine-2-carbohydrazide
CID 1108004
1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414
2-[2-(1-aminoethyl)-4-chlorophenoxy]-N-ethylacetamide
CID 55031256
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylacetamide
CID 63364503
2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63366702
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-cyclopropyl-N-methylacetamide
CID 62072702

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
The IUPAC name of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate (CID 176553940) is [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate.
What is the SMILES notation for [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
The canonical SMILES for [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate is CC/C=N\C(=N/C)NC(c1cc(Cl)ccc1OCOC(=O)OC(C)C)c1cncc(Cl)c1Cl.
What is the InChIKey of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
The InChIKey is GHDHVBRRYCSFEO-IJFXDBOGSA-N. The full InChI is InChI=1S/C22H25Cl3N4O4/c1-5-8-28-21(26-4)29-20(16-10-27-11-17(24)19(16)25)15-9-14(23)6-7-18(15)31-12-32-22(30)33-13(2)3/h6-11,13,20H,5,12H2,1-4H3,(H,26,29)/b28-8-.
What are the key properties of [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate?
[4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate has a molecular weight of 515.83 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4,5-dichloro-3-pyridinyl)-[[(NZ)-N'-methyl-N-propylidenecarbamimidoyl]amino]methyl]phenoxy]methyl propan-2-yl carbonate is sourced from PubChem (CID 176553940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).