(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide

C16H23F2N3O2 — CID 99818408

IUPAC(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide
SMILESCCC[C@H](NC(=O)N[C@@H](C)C(=O)N(C)C)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2N3O2/c1-5-6-14(12-8-7-11(17)9-13(12)18)20-16(23)19-10(2)15(22)21(3)4/h7-10,14H,5-6H2,1-4H3,(H2,19,20,23)/t10-,14-/m0/s1
InChIKeyHBRHBANVVDXLBU-HZMBPMFUSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds6

About (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide

(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide (PubChem CID 99818408) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide
PubChem CID99818408
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide
SMILESCCC[C@H](NC(=O)N[C@@H](C)C(=O)N(C)C)c1ccc(F)cc1F
InChIInChI=1S/C16H23F2N3O2/c1-5-6-14(12-8-7-11(17)9-13(12)18)20-16(23)19-10(2)15(22)21(3)4/h7-10,14H,5-6H2,1-4H3,(H2,19,20,23)/t10-,14-/m0/s1
InChIKeyHBRHBANVVDXLBU-HZMBPMFUSA-N
XLogP2.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,4-difluorophenyl)butyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 97224466
2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977047
1-(2,4-difluorophenyl)-N,N-dimethylbutan-1-amine
CID 91482884
(3R)-N-[(1S)-1-(2,4-difluorophenyl)butyl]oxolane-3-carboxamide
CID 97098048
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
2-[1-(2,4-difluorophenyl)ethylamino]-N,N,4-trimethylpentanamide
CID 43675015
N-[1-(2,4-difluorophenyl)butyl]-3-piperidin-3-ylbutanamide
CID 119816121
2-amino-N-[1-(2,4-difluorophenyl)propyl]acetamide
CID 119330686
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
N-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]ethyl]-4-fluorobenzamide
CID 94657166
(2R)-2-[[(1S)-1-(2,4-difluorophenyl)-2-methylpropyl]carbamoylamino]-N-(2-fluoroethyl)propanamide
CID 124854398
1-(1-chloro-2-methylpentyl)-2,4-difluorobenzene
CID 63433611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide (CID 99818408) is (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide is CCC[C@H](NC(=O)N[C@@H](C)C(=O)N(C)C)c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide?
The InChIKey is HBRHBANVVDXLBU-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-5-6-14(12-8-7-11(17)9-13(12)18)20-16(23)19-10(2)15(22)21(3)4/h7-10,14H,5-6H2,1-4H3,(H2,19,20,23)/t10-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide?
(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide has a molecular weight of 327.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 99818408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).