[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate

C23H28N4O6 — CID 85065630

IUPAC[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(OCCCCCOc2ccc(C(N)=NOC(C)=O)cc2)cc1
InChIInChI=1S/C23H28N4O6/c1-16(28)32-26-22(24)18-6-10-20(11-7-18)30-14-4-3-5-15-31-21-12-8-19(9-13-21)23(25)27-33-17(2)29/h6-13H,3-5,14-15H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyHPGYEORJAASNAX-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.68
Rot. Bonds12

About [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate

[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate (PubChem CID 85065630) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate.

Molecular Properties

Compound Name[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
PubChem CID85065630
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(OCCCCCOc2ccc(C(N)=NOC(C)=O)cc2)cc1
InChIInChI=1S/C23H28N4O6/c1-16(28)32-26-22(24)18-6-10-20(11-7-18)30-14-4-3-5-15-31-21-12-8-19(9-13-21)23(25)27-33-17(2)29/h6-13H,3-5,14-15H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyHPGYEORJAASNAX-UHFFFAOYSA-N
XLogP2.68
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[[4-[3-[1-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]-aminomethylidene]amino] acetate
CID 59263022
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
[amino-[4-[6-[4-[amino(azaniumylidene)methyl]phenoxy]hexoxy]phenyl]methylidene]azanium
CID 51381298
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate
CID 2238445
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
CID 2195339

Frequently Asked Questions

What is the IUPAC name of [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate?
The IUPAC name of [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate (CID 85065630) is [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate.
What is the SMILES notation for [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate?
The canonical SMILES for [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate is CC(=O)ON=C(N)c1ccc(OCCCCCOc2ccc(C(N)=NOC(C)=O)cc2)cc1.
What is the InChIKey of [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate?
The InChIKey is HPGYEORJAASNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-16(28)32-26-22(24)18-6-10-20(11-7-18)30-14-4-3-5-15-31-21-12-8-19(9-13-21)23(25)27-33-17(2)29/h6-13H,3-5,14-15H2,1-2H3,(H2,24,26)(H2,25,27).
What are the key properties of [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate?
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate has a molecular weight of 456.50 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate is sourced from PubChem (CID 85065630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).