N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide

C15H21FN4O3 — CID 94657166

IUPACN-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide
SMILESC[C@H](NC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C15H21FN4O3/c1-10(14(22)20(2)3)19-15(23)18-9-8-17-13(21)11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H2,18,19,23)/t10-/m0/s1
InChIKeyOGHVHBFTFITHCB-JTQLQIEISA-N
MW324.36 g/mol
LogP0.33
Rot. Bonds6

About N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide

N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide (PubChem CID 94657166) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide
PubChem CID94657166
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC NameN-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide
SMILESC[C@H](NC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)N(C)C
InChIInChI=1S/C15H21FN4O3/c1-10(14(22)20(2)3)19-15(23)18-9-8-17-13(21)11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H2,18,19,23)/t10-/m0/s1
InChIKeyOGHVHBFTFITHCB-JTQLQIEISA-N
XLogP0.33
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.33
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

4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
CID 60577670
N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 47386650
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-fluoro-N-[2-[1-(4-phenylphenyl)ethylcarbamoylamino]ethyl]benzamide
CID 60577844
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide
CID 126436861
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
CID 119209675
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
N-[(2S)-3-(dimethylamino)-2-methylpropyl]-4-fluorobenzamide
CID 2225924
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
(2S)-2-[(4-tert-butylphenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 99829021

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide (CID 94657166) is N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide is C[C@H](NC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)N(C)C.
What is the InChIKey of N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide?
The InChIKey is OGHVHBFTFITHCB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-10(14(22)20(2)3)19-15(23)18-9-8-17-13(21)11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,21)(H2,18,19,23)/t10-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide?
N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide has a molecular weight of 324.36 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 94657166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).