2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide

C22H25FN4O3 — CID 69337817

IUPAC2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCC3=O)c(F)c2)c1
InChIInChI=1S/C22H25FN4O3/c1-2-5-19(30-16-7-3-6-14(12-16)21(24)25)22(29)26-15-9-10-18(17(23)13-15)27-11-4-8-20(27)28/h3,6-7,9-10,12-13,19H,2,4-5,8,11H2,1H3,(H3,24,25)(H,26,29)
InChIKeyXDSVDBWFLITNRS-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.42
Rot. Bonds8

About 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide

2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide (PubChem CID 69337817) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
PubChem CID69337817
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCC3=O)c(F)c2)c1
InChIInChI=1S/C22H25FN4O3/c1-2-5-19(30-16-7-3-6-14(12-16)21(24)25)22(29)26-15-9-10-18(17(23)13-15)27-11-4-8-20(27)28/h3,6-7,9-10,12-13,19H,2,4-5,8,11H2,1H3,(H3,24,25)(H,26,29)
InChIKeyXDSVDBWFLITNRS-UHFFFAOYSA-N
XLogP3.42
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.42
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
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
2-(3-methylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 24979128
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
2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 960705
N-(2-methyl-4-pyrrolidino-phenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16564446
2-(3-Carbamimidoyl-phenoxy)-N-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-acetamide
CID 9908687

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide (CID 69337817) is 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCC3=O)c(F)c2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
The InChIKey is XDSVDBWFLITNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-2-5-19(30-16-7-3-6-14(12-16)21(24)25)22(29)26-15-9-10-18(17(23)13-15)27-11-4-8-20(27)28/h3,6-7,9-10,12-13,19H,2,4-5,8,11H2,1H3,(H3,24,25)(H,26,29).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide has a molecular weight of 412.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 69337817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).