2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

C20H29FN6O — CID 111992753

IUPAC2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C20H29FN6O/c1-3-8-24-19(28)14-27-9-6-17(7-10-27)26-20(23-2)25-13-16-11-15(12-22)4-5-18(16)21/h4-5,11,17H,3,6-10,13-14H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyHCFQSNPNBWVFLR-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.35
Rot. Bonds7

About 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (PubChem CID 111992753) has the molecular formula C20H29FN6O and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
PubChem CID111992753
Molecular FormulaC20H29FN6O
Molecular Weight388.49 g/mol
Exact Mass388.24
IUPAC Name2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C20H29FN6O/c1-3-8-24-19(28)14-27-9-6-17(7-10-27)26-20(23-2)25-13-16-11-15(12-22)4-5-18(16)21/h4-5,11,17H,3,6-10,13-14H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyHCFQSNPNBWVFLR-UHFFFAOYSA-N
XLogP1.35
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.35
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-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887
2-[4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978071
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
CID 111993239
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978061
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111990748
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438224
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (CID 111992753) is 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(N/C(=N/C)NCc2cc(C#N)ccc2F)CC1.
What is the InChIKey of 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The InChIKey is HCFQSNPNBWVFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O/c1-3-8-24-19(28)14-27-9-6-17(7-10-27)26-20(23-2)25-13-16-11-15(12-22)4-5-18(16)21/h4-5,11,17H,3,6-10,13-14H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide has a molecular weight of 388.49 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 111992753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).