N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide

C18H29FN4O — CID 119902788

IUPACN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H29FN4O/c1-14(21-18(24)5-4-8-20-2)16-13-15(19)6-7-17(16)23-11-9-22(3)10-12-23/h6-7,13-14,20H,4-5,8-12H2,1-3H3,(H,21,24)
InChIKeyDGRMRLKRGSPZAT-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.75
Rot. Bonds7

About N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide

N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide (PubChem CID 119902788) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
PubChem CID119902788
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC NameN-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H29FN4O/c1-14(21-18(24)5-4-8-20-2)16-13-15(19)6-7-17(16)23-11-9-22(3)10-12-23/h6-7,13-14,20H,4-5,8-12H2,1-3H3,(H,21,24)
InChIKeyDGRMRLKRGSPZAT-UHFFFAOYSA-N
XLogP1.75
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-imidazol-1-ylpropanamide
CID 95302428
(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
CID 94818363
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110922301
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
4,4,4-trifluoro-N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]butanamide
CID 97218256
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 86877247
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 95689792
(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide
CID 120635063
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 60616711

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide (CID 119902788) is N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide is CNCCCC(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide?
The InChIKey is DGRMRLKRGSPZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-14(21-18(24)5-4-8-20-2)16-13-15(19)6-7-17(16)23-11-9-22(3)10-12-23/h6-7,13-14,20H,4-5,8-12H2,1-3H3,(H,21,24).
What are the key properties of N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide?
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide has a molecular weight of 336.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119902788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).