(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine

C14H21Cl2N5O2 — CID 11122005

IUPAC(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(N)/N=C(\N)NOCCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H21Cl2N5O2/c1-9(2)19-13(17)20-14(18)21-23-7-3-6-22-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H5,17,18,19,20,21)
InChIKeyGSPQYXPJWYTFHV-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.32
Rot. Bonds7

About (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine

(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 11122005) has the molecular formula C14H21Cl2N5O2 and a molecular weight of 362.26 g/mol. Its IUPAC name is (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID11122005
Molecular FormulaC14H21Cl2N5O2
Molecular Weight362.26 g/mol
Exact Mass361.11
IUPAC Name(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(N)/N=C(\N)NOCCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H21Cl2N5O2/c1-9(2)19-13(17)20-14(18)21-23-7-3-6-22-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H5,17,18,19,20,21)
InChIKeyGSPQYXPJWYTFHV-UHFFFAOYSA-N
XLogP2.32
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[2-(2,4,5-trichlorophenoxy)ethoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85402876
1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
CID 75308366
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85087970
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111085053
2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775084
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
4-(2,4-dichlorophenoxy)-N-propan-2-ylidenebutanehydrazonate
CID 4564748
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 11122005) is (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(N)/N=C(\N)NOCCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is GSPQYXPJWYTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N5O2/c1-9(2)19-13(17)20-14(18)21-23-7-3-6-22-12-5-4-10(15)8-11(12)16/h4-5,8-9H,3,6-7H2,1-2H3,(H5,17,18,19,20,21).
What are the key properties of (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 362.26 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 11122005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).