3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide

C12H17FN4O2 — CID 83108641

IUPAC3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide
SMILESCN(C)C(=O)NCCNC(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H17FN4O2/c1-17(2)12(19)16-4-3-15-11(18)8-5-9(13)7-10(14)6-8/h5-7H,3-4,14H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyNOXFTWCTZZUKOY-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.41
Rot. Bonds4

About 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide

3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide (PubChem CID 83108641) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide
PubChem CID83108641
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide
SMILESCN(C)C(=O)NCCNC(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H17FN4O2/c1-17(2)12(19)16-4-3-15-11(18)8-5-9(13)7-10(14)6-8/h5-7H,3-4,14H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyNOXFTWCTZZUKOY-UHFFFAOYSA-N
XLogP0.41
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylcarbamoylamino)ethyl]-3,5-dihydroxybenzamide
CID 108575005
3-amino-5-fluoro-N-(2-methylprop-2-enyl)benzamide
CID 114614947
3-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluorobenzamide
CID 106139452
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
4-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3-methylbenzamide
CID 83109029
3,5-diamino-N-propylbenzamide
CID 20701636
2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 83120854
3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
CID 104852958
3-amino-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 114182827
4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide?
The IUPAC name of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide (CID 83108641) is 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide?
The canonical SMILES for 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide is CN(C)C(=O)NCCNC(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide?
The InChIKey is NOXFTWCTZZUKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-17(2)12(19)16-4-3-15-11(18)8-5-9(13)7-10(14)6-8/h5-7H,3-4,14H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide?
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide has a molecular weight of 268.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 83108641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).