N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide

C15H23FN4O — CID 111092010

IUPACN-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCCC/N=C(\N)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H23FN4O/c1-2-3-7-19-15(17)20-9-8-18-14(21)11-12-5-4-6-13(16)10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,18,21)(H3,17,19,20)
InChIKeyBGYYEYSRMMGJRS-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.19
Rot. Bonds8

About N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111092010) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111092010
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC NameN-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCCC/N=C(\N)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H23FN4O/c1-2-3-7-19-15(17)20-9-8-18-14(21)11-12-5-4-6-13(16)10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,18,21)(H3,17,19,20)
InChIKeyBGYYEYSRMMGJRS-UHFFFAOYSA-N
XLogP1.19
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.19
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

N-[2-(diaminomethylideneamino)ethyl]-2-(3-fluorophenyl)acetamide
CID 119112923
N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111092034
N-(3-aminopropyl)-2-(3-fluorophenyl)acetamide
CID 24690236
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
N-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111092007
2-[[2-(3-fluorophenyl)acetyl]amino]ethyl acetate
CID 151755820
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111238757
N-[2-[butyl(methylsulfonyl)amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113065386
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 119506773
N-[4-(butylamino)phenyl]-2-(3-fluorophenyl)acetamide
CID 112980257
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
CID 111075665
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111092010) is N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide is CCCC/N=C(\N)NCCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is BGYYEYSRMMGJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c1-2-3-7-19-15(17)20-9-8-18-14(21)11-12-5-4-6-13(16)10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,18,21)(H3,17,19,20).
What are the key properties of N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 294.37 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111092010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).