[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate

C20H18N4O6 — CID 87536233

IUPAC[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)cc3)o2)o1
InChIInChI=1S/C20H18N4O6/c1-11(25)29-23-19(21)14-5-3-13(4-6-14)15-7-8-16(27-15)17-9-10-18(28-17)20(22)24-30-12(2)26/h3-10H,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyPJSGRRAXKHSGPU-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.57
Rot. Bonds6

About [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate

[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate (PubChem CID 87536233) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
PubChem CID87536233
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)cc3)o2)o1
InChIInChI=1S/C20H18N4O6/c1-11(25)29-23-19(21)14-5-3-13(4-6-14)15-7-8-16(27-15)17-9-10-18(28-17)20(22)24-30-12(2)26/h3-10H,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyPJSGRRAXKHSGPU-UHFFFAOYSA-N
XLogP2.57
TPSA155.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
CID 11069852
[(E)-[amino-[4-[5-[4-[(E)-N'-ethoxycarbonyloxycarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]amino] ethyl carbonate
CID 5482488
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
N'-ethyl-4-[5-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]furan-2-yl]benzenecarboximidamide
CID 89033049
(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate
CID 6476093
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
N'-methoxy-2-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]imidazo[1,2-a]pyridine-6-carboximidamide;hydrochloride
CID 87754286
N'-methoxy-4-[4-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 58478039
N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
CID 169205783
5-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]furan-2-carboximidamide
CID 135949114

Frequently Asked Questions

What is the IUPAC name of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The IUPAC name of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate (CID 87536233) is [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The canonical SMILES for [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate is CC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)cc3)o2)o1.
What is the InChIKey of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The InChIKey is PJSGRRAXKHSGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-11(25)29-23-19(21)14-5-3-13(4-6-14)15-7-8-16(27-15)17-9-10-18(28-17)20(22)24-30-12(2)26/h3-10H,1-2H3,(H2,21,23)(H2,22,24).
What are the key properties of [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate has a molecular weight of 410.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate is sourced from PubChem (CID 87536233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).