ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide

C19H29FIN3O2 — CID 111639461

IUPACethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCC(=O)OCC.I
InChIInChI=1S/C19H28FN3O2.HI/c1-3-21-18(22-12-6-9-17(24)25-4-2)23-14-19(10-11-19)15-7-5-8-16(20)13-15;/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyLZGJXNHIMJVNDA-UHFFFAOYSA-N
MW477.36 g/mol
LogP3.37
Rot. Bonds9

About ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111639461) has the molecular formula C19H29FIN3O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111639461
Molecular FormulaC19H29FIN3O2
Molecular Weight477.36 g/mol
Exact Mass477.13
IUPAC Nameethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCC(=O)OCC.I
InChIInChI=1S/C19H28FN3O2.HI/c1-3-21-18(22-12-6-9-17(24)25-4-2)23-14-19(10-11-19)15-7-5-8-16(20)13-15;/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyLZGJXNHIMJVNDA-UHFFFAOYSA-N
XLogP3.37
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861
propan-2-yl 3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]propanoate
CID 111638680
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111639070
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111638665
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
N-[2-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111638716
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide (CID 111639461) is ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCCC(=O)OCC.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is LZGJXNHIMJVNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2.HI/c1-3-21-18(22-12-6-9-17(24)25-4-2)23-14-19(10-11-19)15-7-5-8-16(20)13-15;/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 477.36 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111639461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).