N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

C18H27FN4O — CID 111739446

IUPACN-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESC/N=C(/NCCNC(=O)Cc1cccc(F)c1)N1CCC(C)(C)C1
InChIInChI=1S/C18H27FN4O/c1-18(2)7-10-23(13-18)17(20-3)22-9-8-21-16(24)12-14-5-4-6-15(19)11-14/h4-6,11H,7-10,12-13H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyKRPLEEBALKDTKV-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.79
Rot. Bonds5

About N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111739446) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111739446
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC NameN-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESC/N=C(/NCCNC(=O)Cc1cccc(F)c1)N1CCC(C)(C)C1
InChIInChI=1S/C18H27FN4O/c1-18(2)7-10-23(13-18)17(20-3)22-9-8-21-16(24)12-14-5-4-6-15(19)11-14/h4-6,11H,7-10,12-13H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyKRPLEEBALKDTKV-UHFFFAOYSA-N
XLogP1.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110959953
N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739735
2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111739450
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
(1S,5R)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 95932918
(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203376
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109469696
N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111739057
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111739446) is N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is C/N=C(/NCCNC(=O)Cc1cccc(F)c1)N1CCC(C)(C)C1.
What is the InChIKey of N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is KRPLEEBALKDTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-18(2)7-10-23(13-18)17(20-3)22-9-8-21-16(24)12-14-5-4-6-15(19)11-14/h4-6,11H,7-10,12-13H2,1-3H3,(H,20,22)(H,21,24).
What are the key properties of N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 334.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111739446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).