1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C22H29FN6O — CID 111395791

IUPAC1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1cccnc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C22H29FN6O/c1-25-22(27-11-9-16-5-2-8-19(23)13-16)28-14-17-6-3-10-26-21(17)29-12-4-7-18(15-29)20(24)30/h2-3,5-6,8,10,13,18H,4,7,9,11-12,14-15H2,1H3,(H2,24,30)(H2,25,27,28)
InChIKeyKSHIZHGEFNLKEP-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.83
Rot. Bonds7

About 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111395791) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111395791
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1cccnc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C22H29FN6O/c1-25-22(27-11-9-16-5-2-8-19(23)13-16)28-14-17-6-3-10-26-21(17)29-12-4-7-18(15-29)20(24)30/h2-3,5-6,8,10,13,18H,4,7,9,11-12,14-15H2,1H3,(H2,24,30)(H2,25,27,28)
InChIKeyKSHIZHGEFNLKEP-UHFFFAOYSA-N
XLogP1.83
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.83
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'}

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Related Compounds

1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111226091
1-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111191986
1-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111625199
1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111249662
1-[3-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111531436
1-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111558035
1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111172434
1-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891233
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111575734
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111395791) is 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is C/N=C(\NCCc1cccc(F)c1)NCc1cccnc1N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is KSHIZHGEFNLKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-25-22(27-11-9-16-5-2-8-19(23)13-16)28-14-17-6-3-10-26-21(17)29-12-4-7-18(15-29)20(24)30/h2-3,5-6,8,10,13,18H,4,7,9,11-12,14-15H2,1H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111395791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).