3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide

C27H29FN4O2 — CID 10072961

IUPAC3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OC2CCCN(c3ccc(-c4ccccc4)c(CN(C)C)c3F)C2=O)c1
InChIInChI=1S/C27H29FN4O2/c1-31(2)17-22-21(18-8-4-3-5-9-18)13-14-23(25(22)28)32-15-7-12-24(27(32)33)34-20-11-6-10-19(16-20)26(29)30/h3-6,8-11,13-14,16,24H,7,12,15,17H2,1-2H3,(H3,29,30)
InChIKeyVMQYAQANTSAWRD-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.41
Rot. Bonds7

About 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide

3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide (PubChem CID 10072961) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide
PubChem CID10072961
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OC2CCCN(c3ccc(-c4ccccc4)c(CN(C)C)c3F)C2=O)c1
InChIInChI=1S/C27H29FN4O2/c1-31(2)17-22-21(18-8-4-3-5-9-18)13-14-23(25(22)28)32-15-7-12-24(27(32)33)34-20-11-6-10-19(16-20)26(29)30/h3-6,8-11,13-14,16,24H,7,12,15,17H2,1-2H3,(H3,29,30)
InChIKeyVMQYAQANTSAWRD-UHFFFAOYSA-N
XLogP4.41
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide?
The IUPAC name of 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide (CID 10072961) is 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide?
The canonical SMILES for 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide is [H]/N=C(\N)c1cccc(OC2CCCN(c3ccc(-c4ccccc4)c(CN(C)C)c3F)C2=O)c1.
What is the InChIKey of 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide?
The InChIKey is VMQYAQANTSAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-31(2)17-22-21(18-8-4-3-5-9-18)13-14-23(25(22)28)32-15-7-12-24(27(32)33)34-20-11-6-10-19(16-20)26(29)30/h3-6,8-11,13-14,16,24H,7,12,15,17H2,1-2H3,(H3,29,30).
What are the key properties of 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide?
3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide has a molecular weight of 460.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide is sourced from PubChem (CID 10072961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).