1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C19H31FIN5O — CID 111394996

IUPAC1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H30FN5O.HI/c1-22-19(24-10-8-15-5-2-7-17(20)13-15)23-9-4-12-25-11-3-6-16(14-25)18(21)26;/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyGHHTUDMIQLBKSI-UHFFFAOYSA-N
MW491.39 g/mol
LogP1.74
Rot. Bonds8

About 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111394996) has the molecular formula C19H31FIN5O and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111394996
Molecular FormulaC19H31FIN5O
Molecular Weight491.39 g/mol
Exact Mass491.16
IUPAC Name1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H30FN5O.HI/c1-22-19(24-10-8-15-5-2-7-17(20)13-15)23-9-4-12-25-11-3-6-16(14-25)18(21)26;/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyGHHTUDMIQLBKSI-UHFFFAOYSA-N
XLogP1.74
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
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-[3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111395521
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111396584
1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111395791
1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111330425
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 110986286
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395952
1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111394996) is 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is GHHTUDMIQLBKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O.HI/c1-22-19(24-10-8-15-5-2-7-17(20)13-15)23-9-4-12-25-11-3-6-16(14-25)18(21)26;/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 491.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111394996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).