1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C22H37FIN5O2 — CID 111684317

IUPAC1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H36FN5O2.HI/c1-3-25-22(27-16-17(2)30-20-9-5-4-8-19(20)23)26-12-6-7-13-28-14-10-18(11-15-28)21(24)29;/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyDFYBBCLDWUSLIW-UHFFFAOYSA-N
MW549.47 g/mol
LogP2.74
Rot. Bonds11

About 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111684317) has the molecular formula C22H37FIN5O2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111684317
Molecular FormulaC22H37FIN5O2
Molecular Weight549.47 g/mol
Exact Mass549.20
IUPAC Name1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H36FN5O2.HI/c1-3-25-22(27-16-17(2)30-20-9-5-4-8-19(20)23)26-12-6-7-13-28-14-10-18(11-15-28)21(24)29;/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyDFYBBCLDWUSLIW-UHFFFAOYSA-N
XLogP2.74
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683724
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111687213
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111687214
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111683960
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532
1-[4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111577975
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684528
1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111686720
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111684317) is 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1F)NCCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is DFYBBCLDWUSLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O2.HI/c1-3-25-22(27-16-17(2)30-20-9-5-4-8-19(20)23)26-12-6-7-13-28-14-10-18(11-15-28)21(24)29;/h4-5,8-9,17-18H,3,6-7,10-16H2,1-2H3,(H2,24,29)(H2,25,26,27);1H.
What are the key properties of 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 549.47 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111684317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).