4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide

C20H25N3O3 — CID 59159964

IUPAC4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(C)=N\O)cc2)cc1
InChIInChI=1S/C20H25N3O3/c1-15(23-24)16-5-9-18(10-6-16)25-13-3-2-4-14-26-19-11-7-17(8-12-19)20(21)22/h5-12,24H,2-4,13-14H2,1H3,(H3,21,22)/b23-15-
InChIKeyKGTQTYBAEVKXMA-HAHDFKILSA-N
MW355.44 g/mol
LogP3.80
Rot. Bonds10

About 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide

4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 59159964) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide
PubChem CID59159964
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(C)=N\O)cc2)cc1
InChIInChI=1S/C20H25N3O3/c1-15(23-24)16-5-9-18(10-6-16)25-13-3-2-4-14-26-19-11-7-17(8-12-19)20(21)22/h5-12,24H,2-4,13-14H2,1H3,(H3,21,22)/b23-15-
InChIKeyKGTQTYBAEVKXMA-HAHDFKILSA-N
XLogP3.80
TPSA100.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
CID 158279595
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
N-[1-(4-butoxyphenyl)ethylidene]hydroxylamine
CID 74865969
4-[10-[4-(2-hydroxyethyl)phenoxy]decoxy]benzenecarboximidamide
CID 142589404

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide?
The IUPAC name of 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide (CID 59159964) is 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(C)=N\O)cc2)cc1.
What is the InChIKey of 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide?
The InChIKey is KGTQTYBAEVKXMA-HAHDFKILSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(23-24)16-5-9-18(10-6-16)25-13-3-2-4-14-26-19-11-7-17(8-12-19)20(21)22/h5-12,24H,2-4,13-14H2,1H3,(H3,21,22)/b23-15-.
What are the key properties of 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide?
4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 355.44 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 59159964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).