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

C18H29FN4O — CID 111890641

IUPACN-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCC(CC)CN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C18H29FN4O/c1-4-14(5-2)13-23-18(20-3)22-10-9-21-17(24)12-15-7-6-8-16(19)11-15/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyAYKLPSDPHJDBBR-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.09
Rot. Bonds9

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

N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111890641) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111890641
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC NameN-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCC(CC)CN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C18H29FN4O/c1-4-14(5-2)13-23-18(20-3)22-10-9-21-17(24)12-15-7-6-8-16(19)11-15/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyAYKLPSDPHJDBBR-UHFFFAOYSA-N
XLogP2.09
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.09
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-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111238757
2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
CID 111203188
N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109469696
2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111234459
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087
N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111700522
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111553684
2-(3-fluorophenyl)-N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111400141

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111890641) is N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCC(CC)CN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is AYKLPSDPHJDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-4-14(5-2)13-23-18(20-3)22-10-9-21-17(24)12-15-7-6-8-16(19)11-15/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 336.45 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111890641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).