3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide

C17H24FN3O3 — CID 36978066

IUPAC3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)N[C@H](C)[C@H]2CCCO2)cc1F
InChIInChI=1S/C17H24FN3O3/c1-11-5-6-13(10-14(11)18)16(22)19-7-8-20-17(23)21-12(2)15-4-3-9-24-15/h5-6,10,12,15H,3-4,7-9H2,1-2H3,(H,19,22)(H2,20,21,23)/t12-,15-/m1/s1
InChIKeyQSXMVMCKZWKCOP-IUODEOHRSA-N
MW337.40 g/mol
LogP1.73
Rot. Bonds6

About 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide (PubChem CID 36978066) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
PubChem CID36978066
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)N[C@H](C)[C@H]2CCCO2)cc1F
InChIInChI=1S/C17H24FN3O3/c1-11-5-6-13(10-14(11)18)16(22)19-7-8-20-17(23)21-12(2)15-4-3-9-24-15/h5-6,10,12,15H,3-4,7-9H2,1-2H3,(H,19,22)(H2,20,21,23)/t12-,15-/m1/s1
InChIKeyQSXMVMCKZWKCOP-IUODEOHRSA-N
XLogP1.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
1-[2-(3,4-difluorophenoxy)ethyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95759878
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 110893460
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
CID 42954573
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63190371
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]morpholine-2-carboxamide
CID 119704143
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111138526
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
2,3,4,5,6-pentafluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 6466404
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 120785624
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94031387

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide (CID 36978066) is 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide is Cc1ccc(C(=O)NCCNC(=O)N[C@H](C)[C@H]2CCCO2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide?
The InChIKey is QSXMVMCKZWKCOP-IUODEOHRSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-11-5-6-13(10-14(11)18)16(22)19-7-8-20-17(23)21-12(2)15-4-3-9-24-15/h5-6,10,12,15H,3-4,7-9H2,1-2H3,(H,19,22)(H2,20,21,23)/t12-,15-/m1/s1.
What are the key properties of 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide has a molecular weight of 337.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide is sourced from PubChem (CID 36978066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).