3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide

C14H20FN3O2 — CID 36506645

IUPAC3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NC(C)C)cc1F
InChIInChI=1S/C14H20FN3O2/c1-9(2)18-14(20)17-7-6-16-13(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H2,17,18,20)
InChIKeyZTYBRCFFXDWVQR-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.57
Rot. Bonds5

About 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide

3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide (PubChem CID 36506645) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
PubChem CID36506645
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NC(C)C)cc1F
InChIInChI=1S/C14H20FN3O2/c1-9(2)18-14(20)17-7-6-16-13(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H2,17,18,20)
InChIKeyZTYBRCFFXDWVQR-UHFFFAOYSA-N
XLogP1.57
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
CID 36978066
N-[2-[2-[(3-fluoro-4-methylbenzoyl)amino]ethylcarbamoylamino]ethyl]furan-3-carboxamide
CID 47071758
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
CID 42954573
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
3-fluoro-4-methyl-N-(3-methyl-2-oxobutyl)benzamide
CID 64996528
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79031074

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide (CID 36506645) is 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide is Cc1ccc(C(=O)NCCNC(=O)NC(C)C)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide?
The InChIKey is ZTYBRCFFXDWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-9(2)18-14(20)17-7-6-16-13(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H2,17,18,20).
What are the key properties of 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide?
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide has a molecular weight of 281.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide is sourced from PubChem (CID 36506645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).