N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide

C22H33N5O2 — CID 90561886

IUPACN-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCN(CCn3ccnc3CC)CC2)cc1
InChIInChI=1S/C22H33N5O2/c1-3-5-18-29-20-8-6-19(7-9-20)24-22(28)27-16-13-25(14-17-27)12-15-26-11-10-23-21(26)4-2/h6-11H,3-5,12-18H2,1-2H3,(H,24,28)
InChIKeyKSHZBBXVEPGTGB-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.47
Rot. Bonds9

About N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide

N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide (PubChem CID 90561886) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
PubChem CID90561886
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCN(CCn3ccnc3CC)CC2)cc1
InChIInChI=1S/C22H33N5O2/c1-3-5-18-29-20-8-6-19(7-9-20)24-22(28)27-16-13-25(14-17-27)12-15-26-11-10-23-21(26)4-2/h6-11H,3-5,12-18H2,1-2H3,(H,24,28)
InChIKeyKSHZBBXVEPGTGB-UHFFFAOYSA-N
XLogP3.47
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 90561851
N-(4-chlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561847
N-(3,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561850
4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 90561852
N-(2-ethoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561867
4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 90561883
N-(4-butoxyphenyl)piperidine-1-carboxamide
CID 3042761
[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-(2-phenoxyphenyl)methanone
CID 90561497
N-(4-methylphenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561341
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
4-[2-(4-methylphenoxy)ethyl]-N-phenylpiperazine-1-carboxamide
CID 110638151

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide (CID 90561886) is N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide is CCCCOc1ccc(NC(=O)N2CCN(CCn3ccnc3CC)CC2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is KSHZBBXVEPGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-3-5-18-29-20-8-6-19(7-9-20)24-22(28)27-16-13-25(14-17-27)12-15-26-11-10-23-21(26)4-2/h6-11H,3-5,12-18H2,1-2H3,(H,24,28).
What are the key properties of N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide?
N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 90561886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).