[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate

C21H19N5O5 — CID 11069852

IUPAC[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)nc3)o2)cc1
InChIInChI=1S/C21H19N5O5/c1-12(27)30-25-20(22)15-5-3-14(4-6-15)18-9-10-19(29-18)16-7-8-17(24-11-16)21(23)26-31-13(2)28/h3-11H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyBPEQRRZFVHTGRU-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.38
Rot. Bonds6

About [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate

[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate (PubChem CID 11069852) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
PubChem CID11069852
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)nc3)o2)cc1
InChIInChI=1S/C21H19N5O5/c1-12(27)30-25-20(22)15-5-3-14(4-6-15)18-9-10-19(29-18)16-7-8-17(24-11-16)21(23)26-31-13(2)28/h3-11H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyBPEQRRZFVHTGRU-UHFFFAOYSA-N
XLogP2.38
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.38
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'}

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Related Compounds

[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
CID 87536233
N'-hydroxy-5-[5-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]furan-2-yl]pyridine-2-carboximidamide
CID 172920316
[(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
N'-methoxy-5-[4-[6-(N'-methoxycarbamimidoyl)-3-pyridinyl]phenyl]pyridine-2-carboximidamide
CID 91254126
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
(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
N'-hydroxy-6-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]furan-2-yl]pyridine-3-carboximidamide
CID 135676648
N'-hydroxy-6-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-2-yl]pyridine-3-carboximidamide
CID 135447764
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943

Frequently Asked Questions

What is the IUPAC name of [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The IUPAC name of [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate (CID 11069852) is [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The canonical SMILES for [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate is CC(=O)O/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC(C)=O)nc3)o2)cc1.
What is the InChIKey of [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
The InChIKey is BPEQRRZFVHTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-12(27)30-25-20(22)15-5-3-14(4-6-15)18-9-10-19(29-18)16-7-8-17(24-11-16)21(23)26-31-13(2)28/h3-11H,1-2H3,(H2,22,25)(H2,23,26).
What are the key properties of [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate?
[(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate has a molecular weight of 421.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[4-[5-[6-[(E)-N'-acetyloxycarbamimidoyl]-3-pyridinyl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate is sourced from PubChem (CID 11069852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).