N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide

C24H34FN4O+ — CID 7497448

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide
SMILESCCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H33FN4O/c1-4-5-24(30)26-18-23(19-6-10-21(11-7-19)27(2)3)29-16-14-28(15-17-29)22-12-8-20(25)9-13-22/h6-13,23H,4-5,14-18H2,1-3H3,(H,26,30)/p+1/t23-/m1/s1
InChIKeyHHKZIPSQVQBOBO-HSZRJFAPSA-O
MW413.56 g/mol
LogP2.25
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide (PubChem CID 7497448) has the molecular formula C24H34FN4O+ and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide
PubChem CID7497448
Molecular FormulaC24H34FN4O+
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide
SMILESCCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H33FN4O/c1-4-5-24(30)26-18-23(19-6-10-21(11-7-19)27(2)3)29-16-14-28(15-17-29)22-12-8-20(25)9-13-22/h6-13,23H,4-5,14-18H2,1-3H3,(H,26,30)/p+1/t23-/m1/s1
InChIKeyHHKZIPSQVQBOBO-HSZRJFAPSA-O
XLogP2.25
TPSA40.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate
CID 7497487
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]pentanamide
CID 7496640
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]butanamide
CID 7496635
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
CID 43956984
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 43956967
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 43956917
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N'-[4-(dimethylamino)phenyl]-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7644820
[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 7496519

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide (CID 7497448) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide is CCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide?
The InChIKey is HHKZIPSQVQBOBO-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H33FN4O/c1-4-5-24(30)26-18-23(19-6-10-21(11-7-19)27(2)3)29-16-14-28(15-17-29)22-12-8-20(25)9-13-22/h6-13,23H,4-5,14-18H2,1-3H3,(H,26,30)/p+1/t23-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide has a molecular weight of 413.56 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide is sourced from PubChem (CID 7497448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).