1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine

C14H22ClN5O2 — CID 74053002

IUPAC1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN5O2/c1-10(2)18-13(16)19-14(17)20-22-9-3-8-21-12-6-4-11(15)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H5,16,17,18,19,20)
InChIKeyOECISSGAOJYDTB-UHFFFAOYSA-N
MW327.82 g/mol
LogP1.67
Rot. Bonds7

About 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine

1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (PubChem CID 74053002) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
PubChem CID74053002
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N=C(N)NOCCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN5O2/c1-10(2)18-13(16)19-14(17)20-22-9-3-8-21-12-6-4-11(15)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H5,16,17,18,19,20)
InChIKeyOECISSGAOJYDTB-UHFFFAOYSA-N
XLogP1.67
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 51.67
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'}

Analyze 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine 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

1-[amino-[3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 73082321
1-[amino-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 85087970
1-[amino-[3-(2,3,5-trifluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
CID 75308366
1-[amino-[3-[4-(trifluoromethoxy)phenoxy]propoxyamino]methylidene]-2-cyclopropylguanidine
CID 75012417
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;triazine;hydrochloride
CID 23616709
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
CID 82104298
5-amino-N-[2-(4-chlorophenoxy)ethoxy]pentanamide
CID 89167610
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
CID 23437061
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
1-(4-chlorophenoxy)-8-[9-(4-chlorophenoxy)-6-hydroxynonan-2-yl]oxynonan-4-ol
CID 67736599

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The IUPAC name of 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine (CID 74053002) is 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is CC(C)/N=C(\N)N=C(N)NOCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
The InChIKey is OECISSGAOJYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O2/c1-10(2)18-13(16)19-14(17)20-22-9-3-8-21-12-6-4-11(15)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H5,16,17,18,19,20).
What are the key properties of 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine?
1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine has a molecular weight of 327.82 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(4-chlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine is sourced from PubChem (CID 74053002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).