2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide

C16H25FN4O2 — CID 111234459

IUPAC2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)Cc1cccc(F)c1)NC(C)COC
InChIInChI=1S/C16H25FN4O2/c1-12(11-23-3)21-16(18-2)20-8-7-19-15(22)10-13-5-4-6-14(17)9-13/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyXUBWFKFGBMEBQW-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.68
Rot. Bonds8

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

2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide (PubChem CID 111234459) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
PubChem CID111234459
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Name2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)Cc1cccc(F)c1)NC(C)COC
InChIInChI=1S/C16H25FN4O2/c1-12(11-23-3)21-16(18-2)20-8-7-19-15(22)10-13-5-4-6-14(17)9-13/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyXUBWFKFGBMEBQW-UHFFFAOYSA-N
XLogP0.68
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
CID 111203188
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111237798
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111235125
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111890641
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111238757
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
3-(3-fluorophenyl)-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 51725488
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111794231
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111125636
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide (CID 111234459) is 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide is C/N=C(/NCCNC(=O)Cc1cccc(F)c1)NC(C)COC.
What is the InChIKey of 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The InChIKey is XUBWFKFGBMEBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2/c1-12(11-23-3)21-16(18-2)20-8-7-19-15(22)10-13-5-4-6-14(17)9-13/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide has a molecular weight of 324.40 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111234459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).