N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C17H27FN4O — CID 111230275

IUPACN-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C17H27FN4O/c1-17(2,3)15(23)20-11-12-22-16(19-4)21-10-9-13-5-7-14(18)8-6-13/h5-8H,9-12H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeySGZYPFSHTGEEMJ-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.70
Rot. Bonds6

About N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111230275) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111230275
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC NameN-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C17H27FN4O/c1-17(2,3)15(23)20-11-12-22-16(19-4)21-10-9-13-5-7-14(18)8-6-13/h5-8H,9-12H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeySGZYPFSHTGEEMJ-UHFFFAOYSA-N
XLogP1.70
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
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

1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-(2-cyclopropylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111604568
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111135561
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111214702
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethylbutanamide
CID 132962553
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230733
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111230275) is N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is C/N=C(\NCCNC(=O)C(C)(C)C)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is SGZYPFSHTGEEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-17(2,3)15(23)20-11-12-22-16(19-4)21-10-9-13-5-7-14(18)8-6-13/h5-8H,9-12H2,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 322.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111230275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).