(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium

C13H20ClN4O2+ — CID 9017543

IUPAC(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCCCOc1c(Cl)cc(/C=[NH+]/N=C(N)N)cc1OCC
InChIInChI=1S/C13H19ClN4O2/c1-3-5-20-12-10(14)6-9(7-11(12)19-4-2)8-17-18-13(15)16/h6-8H,3-5H2,1-2H3,(H4,15,16,18)/p+1/b17-8+
InChIKeyBHTGNRBIVMNDCW-CAOOACKPSA-O
MW299.78 g/mol
LogP0.22
Rot. Bonds7

About (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium

(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium (PubChem CID 9017543) has the molecular formula C13H20ClN4O2+ and a molecular weight of 299.78 g/mol. Its IUPAC name is (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium.

Molecular Properties

Compound Name(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
PubChem CID9017543
Molecular FormulaC13H20ClN4O2+
Molecular Weight299.78 g/mol
Exact Mass299.13
IUPAC Name(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCCCOc1c(Cl)cc(/C=[NH+]/N=C(N)N)cc1OCC
InChIInChI=1S/C13H19ClN4O2/c1-3-5-20-12-10(14)6-9(7-11(12)19-4-2)8-17-18-13(15)16/h6-8H,3-5H2,1-2H3,(H4,15,16,18)/p+1/b17-8+
InChIKeyBHTGNRBIVMNDCW-CAOOACKPSA-O
XLogP0.22
TPSA96.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 7971789
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530
2-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]oxyacetamide
CID 7706844
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 140931997
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
CID 74889354
(NE)-N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
CID 19617932
(NZ)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518758
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314

Frequently Asked Questions

What is the IUPAC name of (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The IUPAC name of (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium (CID 9017543) is (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium.
What is the SMILES notation for (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The canonical SMILES for (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium is CCCOc1c(Cl)cc(/C=[NH+]/N=C(N)N)cc1OCC.
What is the InChIKey of (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The InChIKey is BHTGNRBIVMNDCW-CAOOACKPSA-O. The full InChI is InChI=1S/C13H19ClN4O2/c1-3-5-20-12-10(14)6-9(7-11(12)19-4-2)8-17-18-13(15)16/h6-8H,3-5H2,1-2H3,(H4,15,16,18)/p+1/b17-8+.
What are the key properties of (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium has a molecular weight of 299.78 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium is sourced from PubChem (CID 9017543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).