N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

C19H29FN4O — CID 109469696

IUPACN-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCC1(CN/C(=N\C)NCCNC(=O)Cc2cccc(F)c2)CCC1
InChIInChI=1S/C19H29FN4O/c1-3-19(8-5-9-19)14-24-18(21-2)23-11-10-22-17(25)13-15-6-4-7-16(20)12-15/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyAOBOGHPLFPRKEB-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.23
Rot. Bonds8

About N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 109469696) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID109469696
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC NameN-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCC1(CN/C(=N\C)NCCNC(=O)Cc2cccc(F)c2)CCC1
InChIInChI=1S/C19H29FN4O/c1-3-19(8-5-9-19)14-24-18(21-2)23-11-10-22-17(25)13-15-6-4-7-16(20)12-15/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyAOBOGHPLFPRKEB-UHFFFAOYSA-N
XLogP2.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.23
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-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111890641
2-(3-fluorophenyl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]acetamide
CID 115267551
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111238757
3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109470566
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111739446
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]-4-methoxybenzamide
CID 109470260
N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111563691
2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111234459
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
1-[(1-ethylcyclobutyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109470625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 109469696) is N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCC1(CN/C(=N\C)NCCNC(=O)Cc2cccc(F)c2)CCC1.
What is the InChIKey of N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is AOBOGHPLFPRKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-3-19(8-5-9-19)14-24-18(21-2)23-11-10-22-17(25)13-15-6-4-7-16(20)12-15/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 348.47 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 109469696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).