4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide

C27H29FN6O2 — CID 68815392

IUPAC4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccnc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H29FN6O2/c1-4-35-21-12-23(26(28)24(13-21)36-17(2)3)34(20-9-7-18(8-10-20)27(29)30)16-25-32-15-22(33-25)19-6-5-11-31-14-19/h5-15,17H,4,16H2,1-3H3,(H3,29,30)(H,32,33)
InChIKeyRJWDVBUTTGEWIN-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.42
Rot. Bonds10

About 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide

4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide (PubChem CID 68815392) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide
PubChem CID68815392
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccnc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H29FN6O2/c1-4-35-21-12-23(26(28)24(13-21)36-17(2)3)34(20-9-7-18(8-10-20)27(29)30)16-25-32-15-22(33-25)19-6-5-11-31-14-19/h5-15,17H,4,16H2,1-3H3,(H3,29,30)(H,32,33)
InChIKeyRJWDVBUTTGEWIN-UHFFFAOYSA-N
XLogP5.42
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-ethoxy-N-[[5-(3-ethoxyphenyl)-1H-imidazol-2-yl]methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87586574
4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
CID 68813530
4-[5-ethoxy-2-fluoro-N-[(5-naphthalen-1-yl-1H-imidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87586087
4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87586099
4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
CID 68816816
4-[(5-butyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
CID 68813436
4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87585817
4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
CID 68813753
4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide
CID 68816324
4-[[6-(dimethylamino)-2-pyridinyl]-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87585153
4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87586058
4-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87585369

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide?
The IUPAC name of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide (CID 68815392) is 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide.
What is the SMILES notation for 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide?
The canonical SMILES for 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2ncc(-c3cccnc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide?
The InChIKey is RJWDVBUTTGEWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-4-35-21-12-23(26(28)24(13-21)36-17(2)3)34(20-9-7-18(8-10-20)27(29)30)16-25-32-15-22(33-25)19-6-5-11-31-14-19/h5-15,17H,4,16H2,1-3H3,(H3,29,30)(H,32,33).
What are the key properties of 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide?
4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide has a molecular weight of 488.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-fluoro-3-propan-2-yloxy-N-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide is sourced from PubChem (CID 68815392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).