(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate

C34H28N4O7 — CID 6476093

IUPAC(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate
SMILESCOc1ccc(OC(=O)/N=C(/N)c2ccc(-c3ccc(-c4ccc(/C(N)=N\C(=O)Oc5ccc(OC)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C34H28N4O7/c1-41-25-11-15-27(16-12-25)43-33(39)37-31(35)23-7-3-21(4-8-23)29-19-20-30(45-29)22-5-9-24(10-6-22)32(36)38-34(40)44-28-17-13-26(42-2)14-18-28/h3-20H,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyQAFXGBFDDAWEFS-UHFFFAOYSA-N
MW604.62 g/mol
LogP6.44
Rot. Bonds8

About (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate

(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate (PubChem CID 6476093) has the molecular formula C34H28N4O7 and a molecular weight of 604.62 g/mol. Its IUPAC name is (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate
PubChem CID6476093
Molecular FormulaC34H28N4O7
Molecular Weight604.62 g/mol
Exact Mass604.20
IUPAC Name(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate
SMILESCOc1ccc(OC(=O)/N=C(/N)c2ccc(-c3ccc(-c4ccc(/C(N)=N\C(=O)Oc5ccc(OC)cc5)cc4)o3)cc2)cc1
InChIInChI=1S/C34H28N4O7/c1-41-25-11-15-27(16-12-25)43-33(39)37-31(35)23-7-3-21(4-8-23)29-19-20-30(45-29)22-5-9-24(10-6-22)32(36)38-34(40)44-28-17-13-26(42-2)14-18-28/h3-20H,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyQAFXGBFDDAWEFS-UHFFFAOYSA-N
XLogP6.44
TPSA160.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate with MolForge

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Related Compounds

4-[5-(4-methoxyphenyl)furan-2-yl]benzenecarboximidamide
CID 10957290
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
2-[4-[5-(4-methoxyphenyl)furan-2-yl]phenyl]guanidine
CID 3007922
[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
CID 87536233
[5-(4-methoxyphenyl)furan-2-yl] acetate
CID 56931214
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]urea
CID 23274048
[(E)-[amino-[4-[5-[4-[(E)-N'-ethoxycarbonyloxycarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]amino] ethyl carbonate
CID 5482488
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]furan
CID 132514370
2-(4-methoxyphenyl)-5-methylfuran
CID 11171456
N'-amino-4-methoxybenzenecarboximidamide
CID 54365169
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
N'-hydroxy-4-(4-methoxyphenoxy)benzenecarboximidamide
CID 43188223

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate?
The IUPAC name of (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate (CID 6476093) is (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate.
What is the SMILES notation for (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate?
The canonical SMILES for (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate is COc1ccc(OC(=O)/N=C(/N)c2ccc(-c3ccc(-c4ccc(/C(N)=N\C(=O)Oc5ccc(OC)cc5)cc4)o3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate?
The InChIKey is QAFXGBFDDAWEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O7/c1-41-25-11-15-27(16-12-25)43-33(39)37-31(35)23-7-3-21(4-8-23)29-19-20-30(45-29)22-5-9-24(10-6-22)32(36)38-34(40)44-28-17-13-26(42-2)14-18-28/h3-20H,1-2H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate?
(4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate has a molecular weight of 604.62 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (NE)-N-[amino-[4-[5-[4-[(E)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]phenyl]furan-2-yl]phenyl]methylidene]carbamate is sourced from PubChem (CID 6476093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).