propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate

C19H28FN3O2 — CID 111638680

IUPACpropan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCC(=O)OC(C)C
InChIInChI=1S/C19H28FN3O2/c1-4-21-18(22-11-8-17(24)25-14(2)3)23-13-19(9-10-19)15-6-5-7-16(20)12-15/h5-7,12,14H,4,8-11,13H2,1-3H3,(H2,21,22,23)
InChIKeyGVWUDDMMJFADIB-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.75
Rot. Bonds8

About propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate (PubChem CID 111638680) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate
PubChem CID111638680
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Namepropan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCC(=O)OC(C)C
InChIInChI=1S/C19H28FN3O2/c1-4-21-18(22-11-8-17(24)25-14(2)3)23-13-19(9-10-19)15-6-5-7-16(20)12-15/h5-7,12,14H,4,8-11,13H2,1-3H3,(H2,21,22,23)
InChIKeyGVWUDDMMJFADIB-UHFFFAOYSA-N
XLogP2.75
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111638665
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111639070
ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111639461
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
N-[2-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111638716
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638250
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111638864

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate (CID 111638680) is propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate?
The InChIKey is GVWUDDMMJFADIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-4-21-18(22-11-8-17(24)25-14(2)3)23-13-19(9-10-19)15-6-5-7-16(20)12-15/h5-7,12,14H,4,8-11,13H2,1-3H3,(H2,21,22,23).
What are the key properties of propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate has a molecular weight of 349.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111638680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).