(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate

C22H29Cl2N5O2 — CID 167527967

IUPAC(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(CCN2CCC(c3cnc[nH]3)CC2)CC1
InChIInChI=1S/C22H29Cl2N5O2/c23-19-11-17(12-20(24)13-19)15-31-22(30)29-9-7-28(8-10-29)6-5-27-3-1-18(2-4-27)21-14-25-16-26-21/h11-14,16,18H,1-10,15H2,(H,25,26)
InChIKeyZMRVYKCGPZNDJQ-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.85
Rot. Bonds6

About (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate

(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 167527967) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID167527967
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Name(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(CCN2CCC(c3cnc[nH]3)CC2)CC1
InChIInChI=1S/C22H29Cl2N5O2/c23-19-11-17(12-20(24)13-19)15-31-22(30)29-9-7-28(8-10-29)6-5-27-3-1-18(2-4-27)21-14-25-16-26-21/h11-14,16,18H,1-10,15H2,(H,25,26)
InChIKeyZMRVYKCGPZNDJQ-UHFFFAOYSA-N
XLogP3.85
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dichlorophenyl)methyl 4-[4-(1H-imidazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 167527990
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
CID 167527968
(3,5-dichlorophenyl)methyl 4-[(6-hydroxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]piperazine-1-carboxylate
CID 152873710
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
(3,5-dichlorophenyl)methyl 4-[4-(2-amino-1,3-thiazol-5-yl)anilino]piperidine-1-carboxylate
CID 167527944
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate
CID 46926913
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
1-[4-(1H-imidazol-5-yl)piperidin-1-yl]-2-(1H-indazol-6-yl)ethanone
CID 166204958

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate (CID 167527967) is (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(CCN2CCC(c3cnc[nH]3)CC2)CC1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is ZMRVYKCGPZNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2/c23-19-11-17(12-20(24)13-19)15-31-22(30)29-9-7-28(8-10-29)6-5-27-3-1-18(2-4-27)21-14-25-16-26-21/h11-14,16,18H,1-10,15H2,(H,25,26).
What are the key properties of (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
(3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 466.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 4-[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 167527967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).