2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

C19H30FN5O2 — CID 111991657

IUPAC2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C19H30FN5O2/c1-14(27-17-6-4-15(20)5-7-17)12-23-19(22-3)24-16-8-10-25(11-9-16)13-18(26)21-2/h4-7,14,16H,8-13H2,1-3H3,(H,21,26)(H2,22,23,24)
InChIKeyVRFIYOIAPWWEDE-UHFFFAOYSA-N
MW379.48 g/mol
LogP0.97
Rot. Bonds7

About 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 111991657) has the molecular formula C19H30FN5O2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID111991657
Molecular FormulaC19H30FN5O2
Molecular Weight379.48 g/mol
Exact Mass379.24
IUPAC Name2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(CC(=O)NC)CC1
InChIInChI=1S/C19H30FN5O2/c1-14(27-17-6-4-15(20)5-7-17)12-23-19(22-3)24-16-8-10-25(11-9-16)13-18(26)21-2/h4-7,14,16H,8-13H2,1-3H3,(H,21,26)(H2,22,23,24)
InChIKeyVRFIYOIAPWWEDE-UHFFFAOYSA-N
XLogP0.97
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.97
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-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111990968
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109388652
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111991365
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111994279
2-(4-fluorophenoxy)-2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 86930849
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982452
2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497789
1-cyclopropyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111179317
N-cyclopropyl-2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]acetamide
CID 111678470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (CID 111991657) is 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is C/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(CC(=O)NC)CC1.
What is the InChIKey of 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is VRFIYOIAPWWEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O2/c1-14(27-17-6-4-15(20)5-7-17)12-23-19(22-3)24-16-8-10-25(11-9-16)13-18(26)21-2/h4-7,14,16H,8-13H2,1-3H3,(H,21,26)(H2,22,23,24).
What are the key properties of 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 379.48 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 111991657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).