N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride

C17H26ClFIN3O2 — CID 70381815

IUPACN-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride
SMILESCCNC(=O)N1CCN(CCCC(O)c2ccc(F)cc2)CC1I.Cl
InChIInChI=1S/C17H25FIN3O2.ClH/c1-2-20-17(24)22-11-10-21(12-16(22)19)9-3-4-15(23)13-5-7-14(18)8-6-13;/h5-8,15-16,23H,2-4,9-12H2,1H3,(H,20,24);1H
InChIKeyOUKQGLZQZHCYGP-UHFFFAOYSA-N
MW485.77 g/mol
LogP3.17
Rot. Bonds6

About N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride

N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride (PubChem CID 70381815) has the molecular formula C17H26ClFIN3O2 and a molecular weight of 485.77 g/mol. Its IUPAC name is N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride
PubChem CID70381815
Molecular FormulaC17H26ClFIN3O2
Molecular Weight485.77 g/mol
Exact Mass485.07
IUPAC NameN-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride
SMILESCCNC(=O)N1CCN(CCCC(O)c2ccc(F)cc2)CC1I.Cl
InChIInChI=1S/C17H25FIN3O2.ClH/c1-2-20-17(24)22-11-10-21(12-16(22)19)9-3-4-15(23)13-5-7-14(18)8-6-13;/h5-8,15-16,23H,2-4,9-12H2,1H3,(H,20,24);1H
InChIKeyOUKQGLZQZHCYGP-UHFFFAOYSA-N
XLogP3.17
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.77
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]piperazine-1-carboxamide;hydrochloride
CID 70382435
N-ethyl-4-[4-(4-fluorophenyl)-5-methylhexyl]piperazine-1-carboxamide
CID 70381560
N-ethyl-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 111109172
(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
CID 67740010
1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-ol
CID 4132449
N-ethyl-4-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide;hydrochloride
CID 70476620
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide;hydrochloride
CID 70382049
(1S)-1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 10020651
4-(4,4-diphenylbutyl)-N-ethylpiperazine-1-carboxamide
CID 157300457
4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
CID 18788980
12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride (CID 70381815) is N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride is CCNC(=O)N1CCN(CCCC(O)c2ccc(F)cc2)CC1I.Cl.
What is the InChIKey of N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride?
The InChIKey is OUKQGLZQZHCYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FIN3O2.ClH/c1-2-20-17(24)22-11-10-21(12-16(22)19)9-3-4-15(23)13-5-7-14(18)8-6-13;/h5-8,15-16,23H,2-4,9-12H2,1H3,(H,20,24);1H.
What are the key properties of N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride?
N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride has a molecular weight of 485.77 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 70381815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).