(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate

C22H21Cl2N3O3 — CID 167527990

IUPAC(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC(Oc2ccc(-c3cnc[nH]3)cc2)CC1
InChIInChI=1S/C22H21Cl2N3O3/c23-17-9-15(10-18(24)11-17)13-29-22(28)27-7-5-20(6-8-27)30-19-3-1-16(2-4-19)21-12-25-14-26-21/h1-4,9-12,14,20H,5-8,13H2,(H,25,26)
InChIKeyZWZDSPVAGZBBTM-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.56
Rot. Bonds5

About (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate

(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 167527990) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
PubChem CID167527990
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCC(Oc2ccc(-c3cnc[nH]3)cc2)CC1
InChIInChI=1S/C22H21Cl2N3O3/c23-17-9-15(10-18(24)11-17)13-29-22(28)27-7-5-20(6-8-27)30-19-3-1-16(2-4-19)21-12-25-14-26-21/h1-4,9-12,14,20H,5-8,13H2,(H,25,26)
InChIKeyZWZDSPVAGZBBTM-UHFFFAOYSA-N
XLogP5.56
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 167527967
(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
CID 167527968
(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate
CID 167527944
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
CID 118270600
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
(3,5-dichlorophenyl)methyl 4-[[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 167528010
2-(3-chlorophenyl)-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 110668471
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
[4-(4-chlorophenoxy)piperidin-1-yl]-[4-(cyclobutylmethyl)-1H-pyrrol-2-yl]methanone
CID 166338820

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate (CID 167527990) is (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC(Oc2ccc(-c3cnc[nH]3)cc2)CC1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is ZWZDSPVAGZBBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c23-17-9-15(10-18(24)11-17)13-29-22(28)27-7-5-20(6-8-27)30-19-3-1-16(2-4-19)21-12-25-14-26-21/h1-4,9-12,14,20H,5-8,13H2,(H,25,26).
What are the key properties of (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate?
(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 446.33 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 167527990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).