4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide

C25H30FN5O2 — CID 68816816

IUPAC4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2ncc(C3CC3)[nH]2)cc1
InChIInChI=1S/C25H30FN5O2/c1-4-32-20-11-18(23(26)22(12-20)33-15(2)3)14-31(19-9-7-17(8-10-19)24(27)28)25-29-13-21(30-25)16-5-6-16/h7-13,15-16H,4-6,14H2,1-3H3,(H3,27,28)(H,29,30)
InChIKeyIEFGDUSRGYENHQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.23
Rot. Bonds10

About 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide

4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide (PubChem CID 68816816) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
PubChem CID68816816
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2ncc(C3CC3)[nH]2)cc1
InChIInChI=1S/C25H30FN5O2/c1-4-32-20-11-18(23(26)22(12-20)33-15(2)3)14-31(19-9-7-17(8-10-19)24(27)28)25-29-13-21(30-25)16-5-6-16/h7-13,15-16H,4-6,14H2,1-3H3,(H3,27,28)(H,29,30)
InChIKeyIEFGDUSRGYENHQ-UHFFFAOYSA-N
XLogP5.23
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(5-pyridin-3-yl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide
CID 68815392
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-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
CID 68813530
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-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-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-[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-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
CID 86607935
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide (CID 68816816) is 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2cc(OCC)cc(OC(C)C)c2F)c2ncc(C3CC3)[nH]2)cc1.
What is the InChIKey of 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?
The InChIKey is IEFGDUSRGYENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-4-32-20-11-18(23(26)22(12-20)33-15(2)3)14-31(19-9-7-17(8-10-19)24(27)28)25-29-13-21(30-25)16-5-6-16/h7-13,15-16H,4-6,14H2,1-3H3,(H3,27,28)(H,29,30).
What are the key properties of 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide?
4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide has a molecular weight of 451.55 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1H-imidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 68816816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).