1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid

C20H29ClN4O3 — CID 172896968

IUPAC1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid
SMILESCc1cc(Cl)ccc1OCCN1CCN(CCn2ccnc2C)CC1.O=CO
InChIInChI=1S/C19H27ClN4O.CH2O2/c1-16-15-18(20)3-4-19(16)25-14-13-23-9-7-22(8-10-23)11-12-24-6-5-21-17(24)2;2-1-3/h3-6,15H,7-14H2,1-2H3;1H,(H,2,3)
InChIKeyWBBZUUCADSZFMX-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.55
Rot. Bonds7

About 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid

1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid (PubChem CID 172896968) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid
PubChem CID172896968
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid
SMILESCc1cc(Cl)ccc1OCCN1CCN(CCn2ccnc2C)CC1.O=CO
InChIInChI=1S/C19H27ClN4O.CH2O2/c1-16-15-18(20)3-4-19(16)25-14-13-23-9-7-22(8-10-23)11-12-24-6-5-21-17(24)2;2-1-3/h3-6,15H,7-14H2,1-2H3;1H,(H,2,3)
InChIKeyWBBZUUCADSZFMX-UHFFFAOYSA-N
XLogP2.55
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
1-(5-chloro-2-methylphenyl)sulfonyl-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534079
1-[5-chloro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 61493141
(4-chlorophenyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533707
formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 172897333
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
CID 63216862
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
5-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 162629797
4-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 3148041
5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]benzaldehyde
CID 63324827
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid (CID 172896968) is 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid is Cc1cc(Cl)ccc1OCCN1CCN(CCn2ccnc2C)CC1.O=CO.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid?
The InChIKey is WBBZUUCADSZFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O.CH2O2/c1-16-15-18(20)3-4-19(16)25-14-13-23-9-7-22(8-10-23)11-12-24-6-5-21-17(24)2;2-1-3/h3-6,15H,7-14H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid?
1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid has a molecular weight of 408.93 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid is sourced from PubChem (CID 172896968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).