4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C25H28FN5O5 — CID 59495496

IUPAC4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccco2)c2cc(OCC)c(OC(C)C)cc2F)cc1
InChIInChI=1S/C25H28FN5O5/c1-4-34-20-12-17(18(26)13-21(20)36-14(2)3)22(29-16-9-7-15(8-10-16)23(27)28)25(33)31-30-24(32)19-6-5-11-35-19/h5-14,22,29H,4H2,1-3H3,(H3,27,28)(H,30,32)(H,31,33)
InChIKeyGQXPAXJZSBKGJH-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.50
Rot. Bonds10

About 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495496) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
PubChem CID59495496
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccco2)c2cc(OCC)c(OC(C)C)cc2F)cc1
InChIInChI=1S/C25H28FN5O5/c1-4-34-20-12-17(18(26)13-21(20)36-14(2)3)22(29-16-9-7-15(8-10-16)23(27)28)25(33)31-30-24(32)19-6-5-11-35-19/h5-14,22,29H,4H2,1-3H3,(H3,27,28)(H,30,32)(H,31,33)
InChIKeyGQXPAXJZSBKGJH-UHFFFAOYSA-N
XLogP3.50
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495444
4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495555
4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495274
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfanylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495505
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(2-pyridin-3-ylacetyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652471
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495357
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyrimidine-5-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652378

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495496) is 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccco2)c2cc(OCC)c(OC(C)C)cc2F)cc1.
What is the InChIKey of 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
The InChIKey is GQXPAXJZSBKGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-4-34-20-12-17(18(26)13-21(20)36-14(2)3)22(29-16-9-7-15(8-10-16)23(27)28)25(33)31-30-24(32)19-6-5-11-35-19/h5-14,22,29H,4H2,1-3H3,(H3,27,28)(H,30,32)(H,31,33).
What are the key properties of 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 497.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).