2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

C22H32FN5O2 — CID 111674844

IUPAC2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C22H32FN5O2/c1-4-16(5-2)20-12-19(30-28-20)14-27-22(25-6-3)26-13-17(21(24)29)11-15-7-9-18(23)10-8-15/h7-10,12,16-17H,4-6,11,13-14H2,1-3H3,(H2,24,29)(H2,25,26,27)
InChIKeyTVDUNBPLEWYIAK-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.12
Rot. Bonds11

About 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide

2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 111674844) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID111674844
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC Name2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C22H32FN5O2/c1-4-16(5-2)20-12-19(30-28-20)14-27-22(25-6-3)26-13-17(21(24)29)11-15-7-9-18(23)10-8-15/h7-10,12,16-17H,4-6,11,13-14H2,1-3H3,(H2,24,29)(H2,25,26,27)
InChIKeyTVDUNBPLEWYIAK-UHFFFAOYSA-N
XLogP3.12
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.12
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'}

Analyze 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide 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

2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111675590
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111674790
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085
4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111675902
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675108
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674804
N-ethyl-4-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111676154
1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586945
2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111866351
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111675835

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 111674844) is 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is TVDUNBPLEWYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2/c1-4-16(5-2)20-12-19(30-28-20)14-27-22(25-6-3)26-13-17(21(24)29)11-15-7-9-18(23)10-8-15/h7-10,12,16-17H,4-6,11,13-14H2,1-3H3,(H2,24,29)(H2,25,26,27).
What are the key properties of 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 111674844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).