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

C28H33FN4O2 — CID 43957003

IUPACbenzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
SMILESCN(C)c1ccc(C(CNC(=O)OCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H33FN4O2/c1-31(2)25-12-8-23(9-13-25)27(20-30-28(34)35-21-22-6-4-3-5-7-22)33-18-16-32(17-19-33)26-14-10-24(29)11-15-26/h3-15,27H,16-21H2,1-2H3,(H,30,34)
InChIKeyLLENCRIRDCSAMN-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.68
Rot. Bonds8

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

benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 43957003) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
PubChem CID43957003
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Namebenzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
SMILESCN(C)c1ccc(C(CNC(=O)OCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H33FN4O2/c1-31(2)25-12-8-23(9-13-25)27(20-30-28(34)35-21-22-6-4-3-5-7-22)33-18-16-32(17-19-33)26-14-10-24(29)11-15-26/h3-15,27H,16-21H2,1-2H3,(H,30,34)
InChIKeyLLENCRIRDCSAMN-UHFFFAOYSA-N
XLogP4.68
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 7497445
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 43956934
[2-[[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]amino]-2-oxoethyl] acetate
CID 43956984
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzamide
CID 27420536
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755
2-bromo-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 43956969
2-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 43956917
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 43956967
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 30509361
2-chloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-6-fluorobenzamide
CID 30509465
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 18583716

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate (CID 43957003) is benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate is CN(C)c1ccc(C(CNC(=O)OCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is LLENCRIRDCSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-31(2)25-12-8-23(9-13-25)27(20-30-28(34)35-21-22-6-4-3-5-7-22)33-18-16-32(17-19-33)26-14-10-24(29)11-15-26/h3-15,27H,16-21H2,1-2H3,(H,30,34).
What are the key properties of benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate?
benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 476.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 43957003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).