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

C22H30FN4O2+ — CID 7497487

IUPACmethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate
SMILESCOC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O2/c1-25(2)19-8-4-17(5-9-19)21(16-24-22(28)29-3)27-14-12-26(13-15-27)20-10-6-18(23)7-11-20/h4-11,21H,12-16H2,1-3H3,(H,24,28)/p+1/t21-/m1/s1
InChIKeyXKZSFDPVRJOFEY-OAQYLSRUSA-O
MW401.51 g/mol
LogP1.69
Rot. Bonds6

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

methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate (PubChem CID 7497487) has the molecular formula C22H30FN4O2+ and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate
PubChem CID7497487
Molecular FormulaC22H30FN4O2+
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namemethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate
SMILESCOC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN4O2/c1-25(2)19-8-4-17(5-9-19)21(16-24-22(28)29-3)27-14-12-26(13-15-27)20-10-6-18(23)7-11-20/h4-11,21H,12-16H2,1-3H3,(H,24,28)/p+1/t21-/m1/s1
InChIKeyXKZSFDPVRJOFEY-OAQYLSRUSA-O
XLogP1.69
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]butanamide
CID 7497448
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7639450
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
CID 27420536
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
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 43957003
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
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7192679

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate (CID 7497487) is methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate is COC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate?
The InChIKey is XKZSFDPVRJOFEY-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H29FN4O2/c1-25(2)19-8-4-17(5-9-19)21(16-24-22(28)29-3)27-14-12-26(13-15-27)20-10-6-18(23)7-11-20/h4-11,21H,12-16H2,1-3H3,(H,24,28)/p+1/t21-/m1/s1.
What are the key properties of methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate?
methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]carbamate is sourced from PubChem (CID 7497487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).