2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide

C26H25FN4O3 — CID 10139461

IUPAC2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)c2ccccc2)c1
InChIInChI=1S/C26H25FN4O3/c27-21-16-19(31-14-5-4-11-23(31)32)12-13-22(21)30-26(33)24(17-7-2-1-3-8-17)34-20-10-6-9-18(15-20)25(28)29/h1-3,6-10,12-13,15-16,24H,4-5,11,14H2,(H3,28,29)(H,30,33)
InChIKeyCZQOIPXBPNNVPS-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.39
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide

2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 10139461) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
PubChem CID10139461
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)c2ccccc2)c1
InChIInChI=1S/C26H25FN4O3/c27-21-16-19(31-14-5-4-11-23(31)32)12-13-22(21)30-26(33)24(17-7-2-1-3-8-17)34-20-10-6-9-18(15-20)25(28)29/h1-3,6-10,12-13,15-16,24H,4-5,11,14H2,(H3,28,29)(H,30,33)
InChIKeyCZQOIPXBPNNVPS-UHFFFAOYSA-N
XLogP4.39
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
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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Related Compounds

2-(3-Carbamimidoyl-phenoxy)-2-phenyl-N-[4-(pyrrolidine-1-carbonyl)-phenyl]-acetamide
CID 10433463
2-(3-Carbamimidoyl-phenoxy)-N-[4-(pyrrolidine-1-carbonyl)-phenyl]-acetamide
CID 9951054
3-[3-Oxo-4-(5-piperidin-1-yl-pentyl)-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-benzamidine
CID 10645807
3-[4-(5-Morpholin-4-yl-pentyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-benzamidine
CID 10669933
2-(3-Carbamimidoyl-phenoxy)-N-[4-(2,5-dihydro-pyrrole-1-carbonyl)-phenyl]-acetamide
CID 44312776
N-[4-(Azetidine-1-carbonyl)-phenyl]-2-(3-carbamimidoyl-phenoxy)-acetamide
CID 44313284
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 1337112
2-(3-Carbamimidoyl-phenoxy)-N-(3-fluoro-4-morpholin-4-yl-phenyl)-2-phenyl-acetamide
CID 44313285
N-[4-(Azepane-1-carbonyl)-phenyl]-2-(3-carbamimidoyl-phenoxy)-acetamide
CID 9800775
2-(3-Carbamimidoyl-phenoxy)-N-[4-(piperidine-1-carbonyl)-phenyl]-acetamide
CID 9842851
2-(3-Carbamimidoyl-phenoxy)-N-[4-(morpholine-4-carbonyl)-phenyl]-acetamide
CID 9864759
3-[4-(5-Amino-pentyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-benzamidine
CID 10831834

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide (CID 10139461) is 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide is [H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is CZQOIPXBPNNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c27-21-16-19(31-14-5-4-11-23(31)32)12-13-22(21)30-26(33)24(17-7-2-1-3-8-17)34-20-10-6-9-18(15-20)25(28)29/h1-3,6-10,12-13,15-16,24H,4-5,11,14H2,(H3,28,29)(H,30,33).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide?
2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 460.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 10139461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).