2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde

C24H36Cl2N8O3 — CID 172950603

IUPAC2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
SMILESCCCCONC(N)=N/N=C/c1ccccc1Cl.CCCCONC(N)=NN.O=Cc1ccccc1Cl
InChIInChI=1S/C12H17ClN4O.C7H5ClO.C5H14N4O/c1-2-3-8-18-17-12(14)16-15-9-10-6-4-5-7-11(10)13;8-7-4-2-1-3-6(7)5-9;1-2-3-4-10-9-5(6)8-7/h4-7,9H,2-3,8H2,1H3,(H3,14,16,17);1-5H;2-4,7H2,1H3,(H3,6,8,9)/b15-9+;;
InChIKeyGYKDHLHSPIULQY-CBNWXSEKSA-N
MW555.51 g/mol
LogP3.96
Rot. Bonds11

About 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde

2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde (PubChem CID 172950603) has the molecular formula C24H36Cl2N8O3 and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde.

Molecular Properties

Compound Name2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
PubChem CID172950603
Molecular FormulaC24H36Cl2N8O3
Molecular Weight555.51 g/mol
Exact Mass554.23
IUPAC Name2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
SMILESCCCCONC(N)=N/N=C/c1ccccc1Cl.CCCCONC(N)=NN.O=Cc1ccccc1Cl
InChIInChI=1S/C12H17ClN4O.C7H5ClO.C5H14N4O/c1-2-3-8-18-17-12(14)16-15-9-10-6-4-5-7-11(10)13;8-7-4-2-1-3-6(7)5-9;1-2-3-4-10-9-5(6)8-7/h4-7,9H,2-3,8H2,1H3,(H3,14,16,17);1-5H;2-4,7H2,1H3,(H3,6,8,9)/b15-9+;;
InChIKeyGYKDHLHSPIULQY-CBNWXSEKSA-N
XLogP3.96
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane
CID 172952183
2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine
CID 172929082
1-butoxy-2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
CID 172918159
2-[(2-chlorophenyl)methylideneamino]-1-(2-ethoxyethoxy)guanidine
CID 140788358
2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
CID 172984511
N-[N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidoyl]acetamide
CID 137198212
2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine
CID 172929516
(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172964207
2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine
CID 172981677
N-(4-butoxyphenyl)-N'-[(Z)-(2-chlorophenyl)methylideneamino]oxamide
CID 8898963
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
(E)-(2-chlorophenyl)methylidenehydrazine;ethane
CID 144988532

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde?
The IUPAC name of 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde (CID 172950603) is 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde.
What is the SMILES notation for 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde?
The canonical SMILES for 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde is CCCCONC(N)=N/N=C/c1ccccc1Cl.CCCCONC(N)=NN.O=Cc1ccccc1Cl.
What is the InChIKey of 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde?
The InChIKey is GYKDHLHSPIULQY-CBNWXSEKSA-N. The full InChI is InChI=1S/C12H17ClN4O.C7H5ClO.C5H14N4O/c1-2-3-8-18-17-12(14)16-15-9-10-6-4-5-7-11(10)13;8-7-4-2-1-3-6(7)5-9;1-2-3-4-10-9-5(6)8-7/h4-7,9H,2-3,8H2,1H3,(H3,14,16,17);1-5H;2-4,7H2,1H3,(H3,6,8,9)/b15-9+;;.
What are the key properties of 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde?
2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde has a molecular weight of 555.51 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde is sourced from PubChem (CID 172950603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).