2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

C21H27FN6O2 — CID 111312448

IUPAC2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(\NCC(=O)Nc1cccnc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H27FN6O2/c1-23-21(26-15-20(29)27-18-3-2-8-24-13-18)25-14-19(28-9-11-30-12-10-28)16-4-6-17(22)7-5-16/h2-8,13,19H,9-12,14-15H2,1H3,(H,27,29)(H2,23,25,26)
InChIKeyJSQCJTSMOIHHDM-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.40
Rot. Bonds7

About 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (PubChem CID 111312448) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
PubChem CID111312448
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(\NCC(=O)Nc1cccnc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H27FN6O2/c1-23-21(26-15-20(29)27-18-3-2-8-24-13-18)25-14-19(28-9-11-30-12-10-28)16-4-6-17(22)7-5-16/h2-8,13,19H,9-12,14-15H2,1H3,(H,27,29)(H2,23,25,26)
InChIKeyJSQCJTSMOIHHDM-UHFFFAOYSA-N
XLogP1.40
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-pyridin-3-ylurea
CID 18101833
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111837879
2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111347211
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111891253
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111774758
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111311942
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111312248

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (CID 111312448) is 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is C/N=C(\NCC(=O)Nc1cccnc1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The InChIKey is JSQCJTSMOIHHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-23-21(26-15-20(29)27-18-3-2-8-24-13-18)25-14-19(28-9-11-30-12-10-28)16-4-6-17(22)7-5-16/h2-8,13,19H,9-12,14-15H2,1H3,(H,27,29)(H2,23,25,26).
What are the key properties of 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide has a molecular weight of 414.49 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111312448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).